US9394309, 63

ID: ALA3977173

PubChem CID: 89699935

Max Phase: Preclinical

Molecular Formula: C26H23N5O3

Molecular Weight: 453.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(C(=O)Nc2ccc(C)c(-n3ccn4nc(-c5cccnc5)cc34)c2)c1

Standard InChI:  InChI=1S/C26H23N5O3/c1-17-6-7-20(28-26(32)19-11-21(33-2)14-22(12-19)34-3)13-24(17)30-9-10-31-25(30)15-23(29-31)18-5-4-8-27-16-18/h4-16H,1-3H3,(H,28,32)

Standard InChI Key:  ORZYTZBSPPUODW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3977173

   3,5-dimethoxy-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: 453.50

Molecular Weight (Monoisotopic): 453.1801

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 82.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.17

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.64

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database