US9321773, 86

ID: ALA3906959

Chembl Id: CHEMBL3906959

PubChem CID: 136201683

Max Phase: Preclinical

Molecular Formula: C36H33ClN8O3

Molecular Weight: 661.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)CCCC#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12

Standard InChI:  InChI=1S/C36H33ClN8O3/c1-22(2)41-30(47)14-5-3-4-9-23-11-8-13-28-31(23)36(48)44(19-25-10-6-7-12-27(25)37)29(42-28)20-45-35-32(34(38)39-21-40-35)33(43-45)24-15-17-26(46)18-16-24/h6-8,10-13,15-18,21-22,46H,3,5,14,19-20H2,1-2H3,(H,41,47)(H2,38,39,40)

Standard InChI Key:  DNAKNIPQHSVMLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3906959

   ---

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: 661.17

Molecular Weight (Monoisotopic): 660.2364

AlogP: 5.29

#Rotatable Bonds: 9

Polar Surface Area: 153.84

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.35

CX Basic pKa: 4.04

CX LogP: 5.58

CX LogD: 5.57

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -1.12

References

1.  (2016)  Compounds, 

Source

Source(1):

• BindingDB Database