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BI-3406 - 10mM in DMSO, high purity , CAS No.2230836-55-0, SOS Ras/Rac guanine nucleotide exchange factor 1

COA COA
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Item Number
B422682
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B422682-1ml
1ml
Available within 8-12 weeks(?)
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$241.90
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Ras Inhibitors

View related series
Compound libraries (12325) G Protein Related (287)

Basic Description

Synonyms 4-​Quinazolinamine,N-​[(1R)​-​1-​[3-​amino-​5-​(trifluoromethyl)​phenyl]​ethyl]​-​7-​methoxy-​2-​methyl-​6-​[[(3S)​-​tetrahydro-​3-​furanyl]​oxy]​-
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms BI-3406 (compound I-13) is a potent, selective and orally active inhibitor of the interaction between KRAS and Son of Sevenless 1 (SOS1) with IC50 of 5 nM. BI-3406 reduces the formation of GTP-loaded KRAS, and inhibits MAPK pathway signaling. BI-3406 exhi
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Mechanism of action SOS Ras/Rac guanine nucleotide exchange factor 1
Product Description

Information

BI-3406 BI-3406 is a potent, orally active and selective inhibitor of the interaction between KRAS and Son of Sevenless 1 (SOS1) with IC50 of 6 nM. BI-3406 reduces the formation of GTP-loaded KRAS, and inhibits MAPK pathway signaling with anticancer activities.

Targets

K-ras (Cell-free assay) 5 nM

Cell Research(from reference)

Cell lines：NCI-H358, A-549 cells, MIA PaCa-2 cells, PC-9 cells 

Concentrations：61.7 nM, 185 nM, 556 nM, 1670 nM, 5000 nM 

Incubation Time：24 h, 48 h, 72 h 

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Diazanaphthalenes
Subclass Benzodiazines
Intermediate Tree Nodes Quinazolines
Direct Parent Quinazolinamines
Alternative Parents Trifluoromethylbenzenes  Anisoles  Aniline and substituted anilines  Secondary alkylarylamines  Aminopyrimidines and derivatives  Alkyl aryl ethers  Imidolactams  Tetrahydrofurans  Heteroaromatic compounds  Oxacyclic compounds  Dialkyl ethers  Azacyclic compounds  Primary amines  Organopnictogen compounds  Organofluorides  Hydrocarbon derivatives  Alkyl fluorides  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Quinazolinamine - Trifluoromethylbenzene - Aniline or substituted anilines - Anisole - Secondary aliphatic/aromatic amine - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Tetrahydrofuran - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
External Descriptors Not available

Product Properties

ALogP 3.594
hba_count 5
HBD Count 2
Rotatable Bond 7

Associated Targets(Human)

SOS1 Tchem Son of sevenless homolog 1 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DLD-1 (17511 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
LoVo (4724 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H358 (882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PANC-1 (6144 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A549 (127892 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MIA PaCa-2 (5949 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PC-9 (1037 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SW-620 (52400 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ASPC1 (1310 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1792 (313 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H2122 (340 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SW900 (186 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SOS1 Tchem Son of sevenless homolog 1 (1023 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KRAS Tclin GTPase KRas (1864 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK-293T (167025 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
INCHI InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1
InChIKey XVFDNRYZXDHTHT-PXAZEXFGSA-N
Smiles CC1=NC2=CC(=C(C=C2C(=N1)NC(C)C3=CC(=CC(=C3)N)C(F)(F)F)OC4CCOC4)OC
Isomeric SMILES CC1=NC2=CC(=C(C=C2C(=N1)N[C@H](C)C3=CC(=CC(=C3)N)C(F)(F)F)O[C@H]4CCOC4)OC
Molecular Weight 462.46
Reaxy-Rn 43813928
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43813928&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility 92
DMSO(mM) Max Solubility 198.936124205337
Water(mg / mL) Max Solubility ＜1
Molecular Weight 462.500 g/mol
XLogP3 4.300
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 10
Rotatable Bond Count 6
Exact Mass 462.188 Da
Monoisotopic Mass 462.188 Da
Topological Polar Surface Area 91.500 Ų
Heavy Atom Count 33
Formal Charge 0
Complexity 643.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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