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N-((3-Hydroxy-6-(quinolin-5-yl)pyridin-2-yl)carbonyl)glycine ID: ALA5219989
Chembl Id: CHEMBL5219989
PubChem CID: 168298612
Max Phase: Preclinical
Molecular Formula: C17H13N3O4
Molecular Weight: 323.31
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CNC(=O)c1nc(-c2cccc3ncccc23)ccc1O
Standard InChI: InChI=1S/C17H13N3O4/c21-14-7-6-13(20-16(14)17(24)19-9-15(22)23)11-3-1-5-12-10(11)4-2-8-18-12/h1-8,21H,9H2,(H,19,24)(H,22,23)
Standard InChI Key: DIURAOCBPHFCPT-UHFFFAOYSA-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: 323.31Molecular Weight (Monoisotopic): 323.0906AlogP: 1.82#Rotatable Bonds: 4Polar Surface Area: 112.41Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.39CX Basic pKa: 4.30CX LogP: 1.23CX LogD: -1.31Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.67Np Likeness Score: -0.76
References 1. Shishodia S, Demetriades M, Zhang D, Tam NY, Maheswaran P, Clunie-O'Connor C, Tumber A, Leung IKH, Ng YM, Leissing TM, El-Sagheer AH, Salah E, Brown T, Aik WS, McDonough MA, Schofield CJ.. (2021) Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors., 64 (22.0): [PMID:34762429 ] [10.1021/acs.jmedchem.1c01204 ]
