(E)-3-(1H-indol-3-yl)-2-(N-phenylbenzimidazol-2-yl)acrylonitrile

ID: ALA4848866

PubChem CID: 164610506

Max Phase: Preclinical

Molecular Formula: C24H16N4

Molecular Weight: 360.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1c[nH]c2ccccc12)c1nc2ccccc2n1-c1ccccc1

Standard InChI:  InChI=1S/C24H16N4/c25-15-17(14-18-16-26-21-11-5-4-10-20(18)21)24-27-22-12-6-7-13-23(22)28(24)19-8-2-1-3-9-19/h1-14,16,26H/b17-14+

Standard InChI Key:  GRTKTLFUPXRVLY-SAPNQHFASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848866

   ---

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: 360.42

Molecular Weight (Monoisotopic): 360.1375

AlogP: 5.57

#Rotatable Bonds: 3

Polar Surface Area: 57.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.18

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