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

ID: ALA4537047

Chembl Id: CHEMBL4537047

PubChem CID: 58511939

Max Phase: Preclinical

Molecular Formula: C28H37FN4O2

Molecular Weight: 480.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21

Standard InChI:  InChI=1S/C28H37FN4O2/c1-3-4-5-15-33-27-21-23(22(2)34)8-13-26(27)32(28(33)35)16-7-6-14-30-17-19-31(20-18-30)25-11-9-24(29)10-12-25/h8-13,21H,3-7,14-20H2,1-2H3

Standard InChI Key:  ULKTZRNXNTWCEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4537047

   5-Acetyl-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: 480.63

Molecular Weight (Monoisotopic): 480.2901

AlogP: 4.94

#Rotatable Bonds: 11

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: 5.04

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.37

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