US9394309, 125

ID: ALA3984523

PubChem CID: 89699841

Max Phase: Preclinical

Molecular Formula: C27H26N6O

Molecular Weight: 450.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(C(C)(C)C)ccn2)cc1-n1ccn2nc(-c3cccnc3)cc12

Standard InChI:  InChI=1S/C27H26N6O/c1-18-7-8-21(30-26(34)23-14-20(9-11-29-23)27(2,3)4)15-24(18)32-12-13-33-25(32)16-22(31-33)19-6-5-10-28-17-19/h5-17H,1-4H3,(H,30,34)

Standard InChI Key:  WTONLSGZROKXQH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3984523

   4-tert-butyl-N-[4-methyl-3-(6-pyridin-3-ylimidazo[1,2-b]pyrazol-1-yl)phenyl]pyridine-2-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: 450.55

Molecular Weight (Monoisotopic): 450.2168

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 77.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.17

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.82

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database