US9394309, 14

ID: ALA3978122

PubChem CID: 136630244

Max Phase: Preclinical

Molecular Formula: C28H23F3N8O

Molecular Weight: 544.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1-n1cc(C)n2nc(-c3cn[nH]c3)cc12

Standard InChI:  InChI=1S/C28H23F3N8O/c1-16-4-5-22(11-25(16)38-15-17(2)39-26(38)12-24(36-39)20-13-33-34-14-20)35-27(40)19-8-21(28(29,30)31)10-23(9-19)37-7-6-32-18(37)3/h4-15H,1-3H3,(H,33,34)(H,35,40)

Standard InChI Key:  OVLFXNAUKZFUKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 37 38  2  0
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 40 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3978122

   ---

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: 544.54

Molecular Weight (Monoisotopic): 544.1947

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 97.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: 6.64

CX LogP: 5.65

CX LogD: 5.59

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -2.16

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database