(E)-2-(5-cyano-N-phenylbenzimidazol-2-yl)-3-(4-N,N-dimethylaminophenyl)acrylonitrile

ID: ALA4855042

PubChem CID: 164616317

Max Phase: Preclinical

Molecular Formula: C25H19N5

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C(\C#N)c2nc3ccc(C#N)cc3n2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H19N5/c1-29(2)21-11-8-18(9-12-21)14-20(17-27)25-28-23-13-10-19(16-26)15-24(23)30(25)22-6-4-3-5-7-22/h3-15H,1-2H3/b20-14+

Standard InChI Key:  DFOPSJIOQZRKRZ-XSFVSMFZSA-N

Molfile:  

 
     RDKit          2D

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   31.2166  -24.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4855042

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1640

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 68.64

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.57

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