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

ID: ALA4584941

Chembl Id: CHEMBL4584941

PubChem CID: 59630029

Max Phase: Preclinical

Molecular Formula: C22H27FN4O

Molecular Weight: 382.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C22H27FN4O/c1-24-20-6-2-3-7-21(20)27(22(24)28)13-5-4-12-25-14-16-26(17-15-25)19-10-8-18(23)9-11-19/h2-3,6-11H,4-5,12-17H2,1H3

Standard InChI Key:  ZHOKGRSOBIVAGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4584941

   1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-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: 382.48

Molecular Weight (Monoisotopic): 382.2169

AlogP: 3.08

#Rotatable Bonds: 6

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: 3.71

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.75

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