US9428501, 19

ID: ALA3895466

PubChem CID: 118397064

Max Phase: Preclinical

Molecular Formula: C33H37F3N6O2

Molecular Weight: 606.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCC(c3ccc4c(c3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)n4C)CC2)cn1

Standard InChI:  InChI=1S/C33H37F3N6O2/c1-39-29-9-6-26(25-11-13-40(14-12-25)22-24-5-10-30(44-2)37-20-24)19-28(29)38-31(39)32(43)42-17-15-41(16-18-42)21-23-3-7-27(8-4-23)33(34,35)36/h3-10,19-20,25H,11-18,21-22H2,1-2H3

Standard InChI Key:  KZBWOIGKOYKULA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3895466

   [5-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]-1-methylbenzimidazol-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: 606.69

Molecular Weight (Monoisotopic): 606.2930

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 66.73

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.08

CX LogP: 5.04

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -1.43

References

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

Source

Source(1):

• BindingDB Database