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3,3'-(1,3-phenylenebis(methylene))bis(oxy)dibenzimidamide dihydrochloride ID: ALA3277921
Chembl Id: CHEMBL3277921
PubChem CID: 90643741
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O2
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N=C(N)c1cccc(OCc2cccc(COc3cccc(C(=N)N)c3)c2)c1
Standard InChI: InChI=1S/C22H22N4O2.ClH/c23-21(24)17-6-2-8-19(11-17)27-13-15-4-1-5-16(10-15)14-28-20-9-3-7-18(12-20)22(25)26;/h1-12H,13-14H2,(H3,23,24)(H3,25,26);1H
Standard InChI Key: DIEFVCXLDRSTET-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: 374.44Molecular Weight (Monoisotopic): 374.1743AlogP: 3.41#Rotatable Bonds: 8Polar Surface Area: 118.20Molecular Species: BASEHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 11.46CX LogP: 2.95CX LogD: -1.84Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.36Np Likeness Score: -0.37
References 1. Geratz JD, Cheng MC, Tidwell RR.. (1976) Novel bis(benzamidino) compounds with an aromatic central link. Inhibitors of thrombin, pancreatic kallikrein, trypsin, and complement., 19 (5): [PMID:1271404 ] [10.1021/jm00227a011 ]