US9321773, 4

ID: ALA3893961

Chembl Id: CHEMBL3893961

PubChem CID: 136380632

Max Phase: Preclinical

Molecular Formula: C33H26ClN7O4

Molecular Weight: 620.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)O)c2c(=O)n1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C33H26ClN7O4/c34-24-10-5-4-8-22(24)17-40-26(38-25-11-6-9-20(28(25)33(40)45)7-2-1-3-12-27(43)44)18-41-32-29(31(35)36-19-37-32)30(39-41)21-13-15-23(42)16-14-21/h4-6,8-11,13-16,19,42H,1,3,12,17-18H2,(H,43,44)(H2,35,36,37)

Standard InChI Key:  NLAFCFUVNPEKMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3893961

   ---

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: 620.07

Molecular Weight (Monoisotopic): 619.1735

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 162.04

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.29

CX Basic pKa: 4.12

CX LogP: 4.35

CX LogD: 1.98

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.93

References

1.  (2016)  Compounds, 

Source

Source(1):

• BindingDB Database