(E)-2-(N-phenylbenzimidazol-2-yl)-3-(quinolin-3-yl)acylonitrile

ID: ALA4869185

PubChem CID: 164618501

Max Phase: Preclinical

Molecular Formula: C25H16N4

Molecular Weight: 372.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cnc2ccccc2c1)c1nc2ccccc2n1-c1ccccc1

Standard InChI:  InChI=1S/C25H16N4/c26-16-20(15-18-14-19-8-4-5-11-22(19)27-17-18)25-28-23-12-6-7-13-24(23)29(25)21-9-2-1-3-10-21/h1-15,17H/b20-15+

Standard InChI Key:  AEHJSOFLYGHWGV-HMMYKYKNSA-N

Molfile:  

 
     RDKit          2D

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   38.1211  -15.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4108  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4120  -15.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6857  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8667  -17.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6432  -15.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2298  -16.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6400  -17.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5735  -17.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3156  -18.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8659  -19.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6732  -19.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9232  -18.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 28 29  2  0
 29 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869185

   ---

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: 372.43

Molecular Weight (Monoisotopic): 372.1375

AlogP: 5.64

#Rotatable Bonds: 3

Polar Surface Area: 54.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.34

References

1. Perin N, Hok L, Beč A, Persoons L, Vanstreels E, Daelemans D, Vianello R, Hranjec M..  (2021)  N-substituted benzimidazole acrylonitriles as in vitro tubulin polymerization inhibitors: Synthesis, biological activity and computational analysis.,  211  [PMID:33248847] [10.1016/j.ejmech.2020.113003]

Source

Source(1):

• Scientific Literature