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N,N'-1,3-Propanediylbis(3,4-dihydroxybenzamide) ID: ALA63052
Chembl Id: CHEMBL63052
PubChem CID: 10405332
Max Phase: Preclinical
Molecular Formula: C17H18N2O6
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C17H18N2O6/c20-12-4-2-10(8-14(12)22)16(24)18-6-1-7-19-17(25)11-3-5-13(21)15(23)9-11/h2-5,8-9,20-23H,1,6-7H2,(H,18,24)(H,19,25)
Standard InChI Key: ORSDFVQUISPDOF-UHFFFAOYSA-N
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: 346.34Molecular Weight (Monoisotopic): 346.1165AlogP: 1.06#Rotatable Bonds: 6Polar Surface Area: 139.12Molecular Species: NEUTRALHBA: 6HBD: 6#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.15CX Basic pKa: ┄CX LogP: 0.77CX LogD: 0.70Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.34Np Likeness Score: -0.15
References 1. Brevitt SE, Tan EW.. (1997) Synthesis and in vitro evaluation of two progressive series of bifunctional polyhydroxybenzamide catechol-O-methyltransferase inhibitors., 40 (13): [PMID:9207944 ] [10.1021/jm9605187 ]