US9394309, 68

ID: ALA3981291

PubChem CID: 89699886

Max Phase: Preclinical

Molecular Formula: C28H27N7O

Molecular Weight: 477.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-n1ccn2nc(-c3cccnc3)cc12

Standard InChI:  InChI=1S/C28H27N7O/c1-20-7-8-23(31-28(36)21-9-11-30-26(16-21)33-12-3-2-4-13-33)17-25(20)34-14-15-35-27(34)18-24(32-35)22-6-5-10-29-19-22/h5-11,14-19H,2-4,12-13H2,1H3,(H,31,36)

Standard InChI Key:  NRAHBWHNACOJBH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3981291

   N-[4-methyl-3-(6-pyridin-3-ylimidazo[1,2-b]pyrazol-1-yl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide

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: 477.57

Molecular Weight (Monoisotopic): 477.2277

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 80.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -2.04

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database