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3-hydroxy-N'-(quinolin-2-ylmethylene)-2-naphthohydrazide ID: ALA5287226
Chembl Id: CHEMBL5287226
Max Phase: Preclinical
Molecular Formula: C21H15N3O2
Molecular Weight: 341.37
Associated Items:
Names and Identifiers Canonical SMILES: O=C(N/N=C/c1ccc2ccccc2n1)c1cc2ccccc2cc1O
Standard InChI: InChI=1S/C21H15N3O2/c25-20-12-16-7-2-1-6-15(16)11-18(20)21(26)24-22-13-17-10-9-14-5-3-4-8-19(14)23-17/h1-13,25H,(H,24,26)/b22-13+
Standard InChI Key: SYIHDGGELGWPKR-LPYMAVHISA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 341.37Molecular Weight (Monoisotopic): 341.1164AlogP: 3.86#Rotatable Bonds: 3Polar Surface Area: 74.58Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.80CX Basic pKa: 2.41CX LogP: 5.13CX LogD: 4.99Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.44Np Likeness Score: -1.05
References 1. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA.. (2021) Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis., 64 (13.0): [PMID:34132534 ] [10.1021/acs.jmedchem.1c00093 ]