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

ID: ALA4589807

Chembl Id: CHEMBL4589807

PubChem CID: 58511875

Max Phase: Preclinical

Molecular Formula: C31H45FN4O

Molecular Weight: 508.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C31H45FN4O/c1-2-3-4-5-6-7-8-11-21-35-29-14-9-10-15-30(29)36(31(35)37)22-13-12-20-33-23-25-34(26-24-33)28-18-16-27(32)17-19-28/h9-10,14-19H,2-8,11-13,20-26H2,1H3

Standard InChI Key:  UGMGXTOWONKYNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589807

   1-Decyl-3-[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: 508.73

Molecular Weight (Monoisotopic): 508.3577

AlogP: 6.69

#Rotatable Bonds: 15

Polar Surface Area: 33.41

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 7.70

CX LogD: 6.74

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.14

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