2-(2-(6-cyano-1H-benzo[d]imidazol-2-yl)isoindolin-1-ylideneamino)-1H-benzo[d]imidazole-6-carbonitrile

ID: ALA4228029

Chembl Id: CHEMBL4228029

PubChem CID: 145970011

Max Phase: Preclinical

Molecular Formula: C24H14N8

Molecular Weight: 414.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C#N)cc4[nH]3)[nH]c2c1

Standard InChI:  InChI=1S/C24H14N8/c25-11-14-5-7-18-20(9-14)28-23(27-18)31-22-17-4-2-1-3-16(17)13-32(22)24-29-19-8-6-15(12-26)10-21(19)30-24/h1-10H,13H2,(H,27,28)(H,29,30)/b31-22+

Standard InChI Key:  AHUBDLOHRHJRSJ-DFKUXCBWSA-N

Alternative Forms

1. Parent:

   

   ALA4228029

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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: 414.43

Molecular Weight (Monoisotopic): 414.1341

AlogP: 4.28

#Rotatable Bonds: 2

Polar Surface Area: 120.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.95

CX Basic pKa: 5.15

CX LogP: 4.70

CX LogD: 4.61

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.87

References

1. Sović I, Jambon S, Kraljević Pavelić S, Markova-Car E, Ilić N, Depauw S, David-Cordonnier MH, Karminski-Zamola G..  (2018)  Synthesis, antitumor activity and DNA binding features of benzothiazolyl and benzimidazolyl substituted isoindolines.,  26  (8): [PMID:29519603] [10.1016/j.bmc.2018.02.045]

Source

Source(1):

• Scientific Literature