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

ID: ALA4573555

Chembl Id: CHEMBL4573555

PubChem CID: 155563456

Max Phase: Preclinical

Molecular Formula: C23H29Cl2FN4O2

Molecular Weight: 410.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc2c(c1)[nH]c(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C23H27FN4O2.2ClH/c1-17(29)18-4-9-22-21(16-18)25-23(30)28(22)11-3-2-10-26-12-14-27(15-13-26)20-7-5-19(24)6-8-20;;/h4-9,16H,2-3,10-15H2,1H3,(H,25,30);2*1H

Standard InChI Key:  GTJXYUJIMXDRMX-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: 410.49

Molecular Weight (Monoisotopic): 410.2118

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 61.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.78

CX Basic pKa: 8.29

CX LogP: 3.22

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.66

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