acalisib (GS-9820) - Moligand™, 10mM in DMSO , PI3-kinase p110-delta subunit inhibitor, CAS No.870281-34-8, PI3-kinase p110-delta subunit inhibitor

CAS: 870281-34-8 Cat. No.: A426550 Formula: C₂₁H₁₆FN₇O Molecular Weight: 401.4 PubChem CID: 11618268

GRADE & PURITY Moligand™, 10mM in DMSO

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

Specifications

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™, 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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 Properties

• ALogP: 3.097
• HBD Count: 2
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 528768645
• Canonical Smiles: CC(C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
• IUPAC Name: 6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• InChIKey: DOCINCLJNAXZQF-LBPRGKRZSA-N
• 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
• 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

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

Data sources

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

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

Chemical and Physical Properties

• 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 Ų
• 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