3-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-1H-benzimidazol-2-one

ID: ALA5202096

Chembl Id: CHEMBL5202096

PubChem CID: 168291640

Max Phase: Preclinical

Molecular Formula: C20H23FN4O3S

Molecular Weight: 418.49

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C20H23FN4O3S/c21-16-6-8-17(9-7-16)29(27,28)24-14-12-23(13-15-24)10-3-11-25-19-5-2-1-4-18(19)22-20(25)26/h1-2,4-9H,3,10-15H2,(H,22,26)

Standard InChI Key:  YWNZZFDOQUPFDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202096

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.49

Molecular Weight (Monoisotopic): 418.1475

AlogP: 1.87

#Rotatable Bonds: 6

Polar Surface Area: 78.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: 5.52

CX LogP: 2.10

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -2.05

References

1. Yamagiwa N, Komine M, Hanaoka F, Nobuta T, Yoshida K, Ito M, Matsuoka I..  (2022)  Exploratory study of oxatomide derivatives with high P2X₇ receptor inhibitory activity.,  77  [PMID:36283612] [10.1016/j.bmcl.2022.129035]

Source

Source(1):

• Scientific Literature