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3-[3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one ID: ALA5189186
Chembl Id: CHEMBL5189186
PubChem CID: 168280072
Max Phase: Preclinical
Molecular Formula: C21H26N4O3S
Molecular Weight: 414.53
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)cc1
Standard InChI: InChI=1S/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)
Standard InChI Key: FHULMXPFERJCQP-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 414.53Molecular Weight (Monoisotopic): 414.1726AlogP: 2.03#Rotatable Bonds: 6Polar Surface Area: 78.41Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.92CX Basic pKa: 5.56CX LogP: 2.47CX LogD: 2.46Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -1.88
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 ]