2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-ethynyl-3-(3-methoxybenzyl)quinazolin-4(3H)-one

ID: ALA2216862

Chembl Id: CHEMBL2216862

PubChem CID: 52913308

Max Phase: Preclinical

Molecular Formula: C30H23N7O3

Molecular Weight: 529.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12

Standard InChI:  InChI=1S/C30H23N7O3/c1-3-19-8-6-12-23-25(19)30(39)36(15-18-7-4-11-22(13-18)40-2)24(34-23)16-37-29-26(28(31)32-17-33-29)27(35-37)20-9-5-10-21(38)14-20/h1,4-14,17,38H,15-16H2,2H3,(H2,31,32,33)

Standard InChI Key:  YSQFSEVNOOJNRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2216862

   2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(3-methoxyphenyl)methyl]quinazolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.56

Molecular Weight (Monoisotopic): 529.1862

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 133.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.54

CX Basic pKa: 4.03

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.12

References

1. Cushing TD, Metz DP, Whittington DA, McGee LR..  (2012)  PI3Kδ and PI3Kγ as targets for autoimmune and inflammatory diseases.,  55  (20): [PMID:22924688] [10.1021/jm300847w]

2.  (2016)  Compounds, 

Source

Source(2):

• Scientific Literature
• BindingDB Database