US9428501, 14

ID: ALA3892677

PubChem CID: 118378659

Max Phase: Preclinical

Molecular Formula: C33H36F3N5O2

Molecular Weight: 591.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cc1

Standard InChI:  InChI=1S/C33H36F3N5O2/c1-43-28-9-4-24(5-10-28)21-39-14-12-25(13-15-39)26-6-11-29-30(20-26)38-31(37-29)32(42)41-18-16-40(17-19-41)22-23-2-7-27(8-3-23)33(34,35)36/h2-11,20,25H,12-19,21-22H2,1H3,(H,37,38)

Standard InChI Key:  DCOPJZULHMHERN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 28 40  1  0
 40 41  1  0
 41 25  1  0
  6 42  1  0
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 43  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3892677

   [6-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

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: 591.68

Molecular Weight (Monoisotopic): 591.2821

AlogP: 5.93

#Rotatable Bonds: 7

Polar Surface Area: 64.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.04

CX Basic pKa: 8.59

CX LogP: 5.44

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.08

References

1.  (2016)  Bicyclic nitrogen-containing aromatic heterocyclic amide compound, 

Source

Source(1):

• BindingDB Database