US9321773, 5

ID: ALA3983494

Chembl Id: CHEMBL3983494

PubChem CID: 136176950

Max Phase: Preclinical

Molecular Formula: C37H33ClN8O4

Molecular Weight: 689.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C37H33ClN8O4/c38-28-10-5-4-8-26(28)21-45-30(22-46-36-33(35(39)40-23-41-36)34(43-46)25-13-15-27(47)16-14-25)42-29-11-6-9-24(32(29)37(45)49)7-2-1-3-12-31(48)44-17-19-50-20-18-44/h4-6,8-11,13-16,23,47H,1,3,12,17-22H2,(H2,39,40,41)

Standard InChI Key:  LZLZWYUFFAROFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3983494

   ---

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: 689.18

Molecular Weight (Monoisotopic): 688.2313

AlogP: 4.62

#Rotatable Bonds: 8

Polar Surface Area: 154.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.35

CX Basic pKa: 4.04

CX LogP: 4.81

CX LogD: 4.80

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.22

References

1.  (2016)  Compounds, 

Source

Source(1):

• BindingDB Database