US9321773, 89

ID: ALA3950328

Chembl Id: CHEMBL3950328

PubChem CID: 136201701

Max Phase: Preclinical

Molecular Formula: C37H33ClN8O3

Molecular Weight: 673.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C37H33ClN8O3/c38-28-12-5-4-10-26(28)21-45-30(22-46-36-33(35(39)40-23-41-36)34(43-46)25-15-17-27(47)18-16-25)42-29-13-8-11-24(32(29)37(45)49)9-2-1-3-14-31(48)44-19-6-7-20-44/h4-5,8,10-13,15-18,23,47H,1,3,6-7,14,19-22H2,(H2,39,40,41)

Standard InChI Key:  GFPPJADRSAPASM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3950328

   ---

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: 673.18

Molecular Weight (Monoisotopic): 672.2364

AlogP: 5.39

#Rotatable Bonds: 8

Polar Surface Area: 145.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.35

CX Basic pKa: 4.07

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -1.13

References

1.  (2016)  Compounds, 

Source

Source(1):

• BindingDB Database