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

ID: ALA4531345

Chembl Id: CHEMBL4531345

PubChem CID: 58511930

Max Phase: Preclinical

Molecular Formula: C24H31FN4O

Molecular Weight: 410.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C24H31FN4O/c1-2-13-28-22-7-3-4-8-23(22)29(24(28)30)15-6-5-14-26-16-18-27(19-17-26)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-19H2,1H3

Standard InChI Key:  OBZIHNKDBMLVDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531345

   1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one

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: 410.54

Molecular Weight (Monoisotopic): 410.2482

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 33.41

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 4.59

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.57

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