US9394309, 42

ID: ALA3974502

PubChem CID: 89699982

Max Phase: Preclinical

Molecular Formula: C31H32F3N7O

Molecular Weight: 575.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H32F3N7O/c1-21-8-9-25(18-28(21)40-13-14-41-29(40)19-27(37-41)22-7-5-10-35-20-22)36-30(42)23-15-24(31(32,33)34)17-26(16-23)39(4)12-6-11-38(2)3/h5,7-10,13-20H,6,11-12H2,1-4H3,(H,36,42)

Standard InChI Key:  SGWKATXGEWGQMZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3974502

   3-[3-(dimethylamino)propyl-methylamino]-N-[4-methyl-3-(6-pyridin-3-ylimidazo[1,2-b]pyrazol-1-yl)phenyl]-5-(trifluoromethyl)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: 575.64

Molecular Weight (Monoisotopic): 575.2620

AlogP: 6.15

#Rotatable Bonds: 9

Polar Surface Area: 70.70

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 6.23

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.92

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database