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SGC 0946 - 10mM in DMSO, high purity , CAS No.1561178-17-3, Inhibitor of DOT1 like histone lysine methyltransferase

COA COA
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Item Number
S421863
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S421863-1ml
1ml
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Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$79.90
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Highly potent and selective DOT1L inhibitor; cell permeable

View related series
Compound libraries (12325) Histone Modification (1379)

Basic Description

Synonyms 1561178-17-3 | SGC0946 | SGC 0946 | SGC-0946 | 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea | 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-7-[
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms Highly potent DOT1L methyltransferase inhibitor (Kd= 0.06 nM, IC50= 0.3 nM in a radioactive assay); blocks H3K79 methylation in A431 cells and MCF10A cells. Inactive at 12 histone methyltransferases and DNMT1. Selectively kills cells transformed with the
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™
Action Type INHIBITOR
Mechanism of action Inhibitor of DOT1 like histone lysine methyltransferase

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic oxygen compounds
Class Organooxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes Glycosyl compounds
Direct Parent Glycosylamines
Alternative Parents Pentoses  N-phenylureas  Pyrrolo[2,3-d]pyrimidines  Phenylpropanes  Aminopyrimidines and derivatives  Substituted pyrroles  Aryl bromides  Imidolactams  Oxolanes  Heteroaromatic compounds  Ureas  Trialkylamines  Secondary alcohols  1,2-diols  Oxacyclic compounds  Azacyclic compounds  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  Organobromides  Primary amines  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents N-glycosyl compound - N-phenylurea - Pentose monosaccharide - Pyrrolo[2,3-d]pyrimidine - Phenylpropane - Pyrrolopyrimidine - Aminopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Oxolane - Pyrrole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Alcohol - Organonitrogen compound - Primary amine - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
External Descriptors Not available

Associated Targets(Human)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (5 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
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 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
CDK2 Tchem Cyclin-dependent kinase 2 (9050 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
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 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
Hdac6 Histone deacetylase 6 (222 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
rep Replicase polyprotein 1ab (378 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 1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
INCHI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey IQCKJUKAQJINMK-HUBRGWSESA-N
Smiles CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
Isomeric SMILES CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
Alternate CAS 1561178-17-3
PubChem CID 56962337
Molecular Weight 618.57

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

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

Chemical and Physical Properties

Molecular Weight 618.600 g/mol
XLogP3 3.000
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 10
Exact Mass 617.233 Da
Monoisotopic Mass 617.233 Da
Topological Polar Surface Area 151.000 Ų
Heavy Atom Count 40
Formal Charge 0
Complexity 825.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 4
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

Reviews

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