US9321773, 1

ID: ALA3922023

Chembl Id: CHEMBL3922023

PubChem CID: 86669132

Max Phase: Preclinical

Molecular Formula: C29H20ClN7O2

Molecular Weight: 533.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12

Standard InChI:  InChI=1S/C29H20ClN7O2/c1-2-17-8-6-12-22-24(17)29(39)36(14-19-7-3-4-11-21(19)30)23(34-22)15-37-28-25(27(31)32-16-33-28)26(35-37)18-9-5-10-20(38)13-18/h1,3-13,16,38H,14-15H2,(H2,31,32,33)

Standard InChI Key:  GUOMZPPHSZMFRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3922023

   2-((4-Amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-3-(2-chlorobenzyl)-5-ethynylquinazolin-4(3H)-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: 533.98

Molecular Weight (Monoisotopic): 533.1367

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 124.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.54

CX Basic pKa: 4.06

CX LogP: 4.54

CX LogD: 4.53

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.32

References

1.  (2016)  Compounds, 

Source

Source(1):

• BindingDB Database