1-{4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl}-1,3-dihydrobenzimidazol-2-one dihydrochloride

ID: ALA4520061

Chembl Id: CHEMBL4520061

PubChem CID: 155542260

Max Phase: Preclinical

Molecular Formula: C21H27Cl2FN4O

Molecular Weight: 368.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C21H25FN4O.2ClH/c22-17-7-9-18(10-8-17)25-15-13-24(14-16-25)11-3-4-12-26-20-6-2-1-5-19(20)23-21(26)27;;/h1-2,5-10H,3-4,11-16H2,(H,23,27);2*1H

Standard InChI Key:  FWSJSKKCYDQTDG-UHFFFAOYSA-N

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: 368.46

Molecular Weight (Monoisotopic): 368.2012

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 44.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: 8.31

CX LogP: 3.67

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.76

References

1. Intagliata S, Alsharif WF, Mesangeau C, Fazio N, Seminerio M, Xu YT, Matsumoto RR, McCurdy CR..  (2019)  Benzimidazolone-based selective σ2 receptor ligands: Synthesis and pharmacological evaluation.,  165  [PMID:30685525] [10.1016/j.ejmech.2019.01.019]

Source

Source(1):

• Scientific Literature