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Ethyl 4-((3,5-dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoate ID: ALA3793960
Chembl Id: CHEMBL3793960
PubChem CID: 127053355
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO4
Molecular Weight: 356.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O
Standard InChI: InChI=1S/C16H15Cl2NO4/c1-2-23-16(22)12-4-3-11(7-14(12)20)19-8-9-5-10(17)6-13(18)15(9)21/h3-7,19-21H,2,8H2,1H3
Standard InChI Key: BOTHKDMSQDQEKD-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: 356.20Molecular Weight (Monoisotopic): 355.0378AlogP: 4.19#Rotatable Bonds: 5Polar Surface Area: 78.79Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.15CX Basic pKa: 1.95CX LogP: 4.78CX LogD: 4.34Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.70Np Likeness Score: -0.80
References 1. Chen D, Zhao T, Ni K, Dai P, Yang L, Xu Y, Li F.. (2016) Metabolic investigation on ZL006 for the discovery of a potent prodrug for the treatment of cerebral ischemia., 26 (9): [PMID:27025341 ] [10.1016/j.bmcl.2016.03.074 ]