2-Phenyl-5-[2-(4-phenyl-piperazin-1-yl)-ethyl]-1H-benzoimidazole

ID: ALA185436

Chembl Id: CHEMBL185436

PubChem CID: 10762475

Max Phase: Preclinical

Molecular Formula: C25H26N4

Molecular Weight: 382.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc3cc(CCN4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1

Standard InChI:  InChI=1S/C25H26N4/c1-3-7-21(8-4-1)25-26-23-12-11-20(19-24(23)27-25)13-14-28-15-17-29(18-16-28)22-9-5-2-6-10-22/h1-12,19H,13-18H2,(H,26,27)

Standard InChI Key:  LCOXKZYCBKEFQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA185436

   2-phenyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole

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: 382.51

Molecular Weight (Monoisotopic): 382.2157

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 35.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 8.31

CX LogP: 5.25

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.32

References

1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S..  (2004)  Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential.,  14  (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005]

2. Jain ZJ, Kankate RS, Chaudhari BN, Kakad RD.  (2013)  Action of benzimidazolo-piperazinyl derivatives on dopamine receptors,  22  (2): [10.1007/s00044-012-0055-5]

Source

Source(1):

• Scientific Literature