US9394309, 47

ID: ALA3976004

PubChem CID: 89700137

Max Phase: Preclinical

Molecular Formula: C32H31N7O

Molecular Weight: 529.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cccnc3)cc12

Standard InChI:  InChI=1S/C32H31N7O/c1-21-8-9-26(18-29(21)38-13-14-39-30(38)19-28(36-39)23-7-6-10-33-20-23)35-31(40)24-15-25(32(3,4)5)17-27(16-24)37-12-11-34-22(37)2/h6-20H,1-5H3,(H,35,40)

Standard InChI Key:  ITZNMLJDYJNMMN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3976004

   3-tert-butyl-5-(2-methylimidazol-1-yl)-N-[4-methyl-3-(6-pyridin-3-ylimidazo[1,2-b]pyrazol-1-yl)phenyl]benzamide

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: 529.65

Molecular Weight (Monoisotopic): 529.2590

AlogP: 6.54

#Rotatable Bonds: 5

Polar Surface Area: 82.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 6.60

CX LogD: 6.53

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.94

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database