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

ID: ALA4577544

Chembl Id: CHEMBL4577544

PubChem CID: 58511881

Max Phase: Preclinical

Molecular Formula: C26H35FN4O

Molecular Weight: 438.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H35FN4O/c1-2-3-6-16-30-24-9-4-5-10-25(24)31(26(30)32)17-8-7-15-28-18-20-29(21-19-28)23-13-11-22(27)12-14-23/h4-5,9-14H,2-3,6-8,15-21H2,1H3

Standard InChI Key:  CYNRAFPHCBCEFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577544

   1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-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: 438.59

Molecular Weight (Monoisotopic): 438.2795

AlogP: 4.73

#Rotatable Bonds: 10

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: 5.48

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.35

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