US9394309, 138

ID: ALA3979351

PubChem CID: 89700039

Max Phase: Preclinical

Molecular Formula: C30H28F2N6O

Molecular Weight: 526.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cccc(N2CCC(F)(F)CC2)c1

Standard InChI:  InChI=1S/C30H28F2N6O/c1-20-15-21(2)27(37-13-14-38-28(37)18-26(35-38)23-6-4-10-33-19-23)17-25(20)34-29(39)22-5-3-7-24(16-22)36-11-8-30(31,32)9-12-36/h3-7,10,13-19H,8-9,11-12H2,1-2H3,(H,34,39)

Standard InChI Key:  DZTSWXJYZWHLHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3979351

   3-(4,4-difluoropiperidin-1-yl)-N-[2,4-dimethyl-5-(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: 526.59

Molecular Weight (Monoisotopic): 526.2293

AlogP: 6.29

#Rotatable Bonds: 5

Polar Surface Area: 67.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.18

CX LogP: 6.86

CX LogD: 6.85

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.75

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database