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

ID: ALA4542088

Chembl Id: CHEMBL4542088

PubChem CID: 58511960

Max Phase: Preclinical

Molecular Formula: C26H33FN4O2

Molecular Weight: 452.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21

Standard InChI:  InChI=1S/C26H33FN4O2/c1-3-12-30-25-19-21(20(2)32)6-11-24(25)31(26(30)33)14-5-4-13-28-15-17-29(18-16-28)23-9-7-22(27)8-10-23/h6-11,19H,3-5,12-18H2,1-2H3

Standard InChI Key:  GZZXMLXPYYBSCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542088

   5-Acetyl-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: 452.57

Molecular Weight (Monoisotopic): 452.2588

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 50.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 4.15

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

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