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

ID: ALA4525954

Chembl Id: CHEMBL4525954

PubChem CID: 58511897

Max Phase: Preclinical

Molecular Formula: C33H47FN4O2

Molecular Weight: 550.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21

Standard InChI:  InChI=1S/C33H47FN4O2/c1-3-4-5-6-7-8-9-10-20-38-32-26-28(27(2)39)13-18-31(32)37(33(38)40)21-12-11-19-35-22-24-36(25-23-35)30-16-14-29(34)15-17-30/h13-18,26H,3-12,19-25H2,1-2H3

Standard InChI Key:  RSKSDAIMHBJJPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4525954

   5-Acetyl-3-decyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]benzimidazol-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: 550.76

Molecular Weight (Monoisotopic): 550.3683

AlogP: 6.89

#Rotatable Bonds: 16

Polar Surface Area: 50.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 7.26

CX LogD: 6.32

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -1.17

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