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

Alternative Forms

  1. Parent:

    ALA5189186

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Associated Targets(Human)

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 414.53Molecular Weight (Monoisotopic): 414.1726AlogP: 2.03#Rotatable Bonds: 6
Polar 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: 2.46
Aromatic 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]

Source