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acalisib (GS-9820) - 99%, high purity , PI3-kinase p110-delta subunit inhibitor, CAS No.870281-34-8, PI3-kinase p110-delta subunit inhibitor

COA

Grade & Purity:

Moligand™

≥99%

Cas Number: 870281-34-8
Molecular Weight: 401.4
PubChem CID: 11618268
PubChem SID: 488197626

In stock

Item Number

A413341

Grouped product items
SKU	Size	Availability	Price
A413341-5mg	5mg	6	$97.90
A413341-10mg	10mg	6	$162.90
A413341-50mg	50mg	5	$434.90
A413341-100mg	100mg	4	$630.90
A413341-250mg	250mg	3	$1,419.90

p110δ Selective Inhibitors

View related series

phosphatidylinositol-4，5-bisphosphate 3-kinase catalytic subunit alpha Inhibitor (76) phosphatidylinositol-4，5-bisphosphate 3-kinase catalytic subunit beta Inhibitor (60) phosphatidylinositol-4，5-bisphosphate 3-kinase catalytic subunit delta Inhibitor (71) phosphatidylinositol-4，5-bisphosphate 3-kinase catalytic subunit gamma Inhibitor (69) PI3K (243) PI3K/Akt/mTOR (765)

Basic Description

Synonyms	5-amino-3-tert-butyl-n-p-tolylpyrazole \| HY-12644 \| NCGC00229746-04 \| (S)-2-(1-(9H-Purin-6-ylamino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one \| VU0166136-4 \| AC-35977 \| EX-A2199 \| GS9820 \| GS-9820 \| Acalisib \| (S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-flu
Specifications & Purity	Moligand™, ≥99%
Biochemical and Physiological Mechanisms	Acalisib (GS-9820, CAL-120) is a highly selective and potent p110δ inhibitor (IC50 = 14 nM) with 114- to 400-fold selectivity over the other class I PI3K enzymes and no activity against Class II and III PI3K family members or other PI3K-related proteins i
Storage Temp	Store at -20°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	PI3-kinase p110-delta subunit inhibitor
Product Description	Information Acalisib (GS-9820, CAL-120) is a highly selective and potentp110δinhibitor (IC50 = 14 nM) with 114- to 400-fold selectivity over the other class I PI3K enzymes and no activity against Class II and III PI3K family members or other PI3K-related proteins including mTOR and DNA-PK. Targets p110δ 14 nM

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives
      - Level5 6-aminopurines
        Level6 6-alkylaminopurines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	6-aminopurines
Direct Parent	6-alkylaminopurines
Alternative Parents	Quinazolines Pyrimidones Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Aryl fluorides Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Amines
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-alkylaminopurine - Quinazoline - Aminopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Azole - Heteroaromatic compound - Lactam - Azacycle - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	3.097
HBD Count	2
Rotatable Bond	4

Associated Targets(Human)

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (1 Activities)

Discover Target: PIK3CG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)

Discover Target: PIK3CA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (1 Activities)

Discover Target: PIK3CB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (3 Activities)

Discover Target: PIK3CD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (535 Activities)

Discover Target: PIK3C3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Pubchem Sid	488197626
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488197626
IUPAC Name	6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
INCHI	InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKey	DOCINCLJNAXZQF-LBPRGKRZSA-N
Smiles	CC(C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
Isomeric SMILES	C[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
PubChem CID	11618268
Molecular Weight	401.4

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

10 results found

Lot Number	Certificate Type	Date	Item
E2327753	Certificate of Analysis	Apr 19, 2023	A413341
E2327755	Certificate of Analysis	Apr 19, 2023	A413341
E2327756	Certificate of Analysis	Apr 19, 2023	A413341
E2327758	Certificate of Analysis	Apr 19, 2023	A413341
E2327760	Certificate of Analysis	Apr 19, 2023	A413341
E2327759	Certificate of Analysis	Apr 19, 2023	A413341
E2327761	Certificate of Analysis	Apr 19, 2023	A413341
E2327764	Certificate of Analysis	Apr 19, 2023	A413341
E2327766	Certificate of Analysis	Apr 19, 2023	A413341
E2327757	Certificate of Analysis	Apr 19, 2023	A413341

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 80 mg/mL (199.3 mM); Water: Insoluble; Ethanol: Insoluble;
DMSO(mg / mL) Max Solubility	80
DMSO(mM) Max Solubility	199.302441454908
Water(mg / mL) Max Solubility	1
Water(mM) Max Solubility	2.49128051818635
Molecular Weight	401.400 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	401.14 Da
Monoisotopic Mass	401.14 Da
Topological Polar Surface Area	99.200 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	670.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

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