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2-(4-(3-(piperidin-1-yl)propoxy)phenoxy)-1H-benzo[d]imidazole ID: ALA481690
Chembl Id: CHEMBL481690
PubChem CID: 24901595
Max Phase: Preclinical
Molecular Formula: C21H25N3O2
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
Standard InChI: InChI=1S/C21H25N3O2/c1-4-13-24(14-5-1)15-6-16-25-17-9-11-18(12-10-17)26-21-22-19-7-2-3-8-20(19)23-21/h2-3,7-12H,1,4-6,13-16H2,(H,22,23)
Standard InChI Key: ODJODTWJYGPSFX-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 351.45Molecular Weight (Monoisotopic): 351.1947AlogP: 4.61#Rotatable Bonds: 7Polar Surface Area: 50.38Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.73CX Basic pKa: 9.41CX LogP: 3.47CX LogD: 2.36Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -1.08
References 1. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.. (2008) Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity., 51 (14): [PMID:18588282 ] [10.1021/jm701575k ]
