3'-(5-(2-hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)biphenyl-2-carbonitrile

ID: ALA4476044

Cas Number: 951650-22-9

PubChem CID: 16747643

Product Number: N413620, Order Now?

Max Phase: Preclinical

Molecular Formula: C23H19N3O

Molecular Weight: 353.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1

Standard InChI:  InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3

Standard InChI Key:  HLKYSQGBIIIQJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.6369   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518   -6.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366   -7.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140   -6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -5.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0924   -7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -8.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -9.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -9.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1490   -8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -9.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -9.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162  -10.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776  -11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174  -10.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -8.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   -4.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -6.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0
  1 24  1  0
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 24 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476044

   NS 11394

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.43

Molecular Weight (Monoisotopic): 353.1528

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 61.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.15

References

1. Maramai S, Benchekroun M, Ward SE, Atack JR..  (2020)  Subtype Selective γ-Aminobutyric Acid Type A Receptor (GABA_AR) Modulators Acting at the Benzodiazepine Binding Site: An Update.,  63  (7): [PMID:31738537] [10.1021/acs.jmedchem.9b01312]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library