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(E)-1-(3-Hydroxyphenyl)-3-(4-(pyridin-3-yl)phenyl)prop-2-en-1-one ID: ALA4464788
Chembl Id: CHEMBL4464788
PubChem CID: 155530544
Max Phase: Preclinical
Molecular Formula: C20H15NO2
Molecular Weight: 301.35
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1cccc(O)c1
Standard InChI: InChI=1S/C20H15NO2/c22-19-5-1-3-17(13-19)20(23)11-8-15-6-9-16(10-7-15)18-4-2-12-21-14-18/h1-14,22H/b11-8+
Standard InChI Key: STIQSWSUIPGZMK-DHZHZOJOSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 301.35Molecular Weight (Monoisotopic): 301.1103AlogP: 4.35#Rotatable Bonds: 4Polar Surface Area: 50.19Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.89CX Basic pKa: 4.73CX LogP: 4.02CX LogD: 4.00Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.58Np Likeness Score: -0.27
References 1. Yang S, Shergalis A, Lu D, Kyani A, Liu Z, Ljungman M, Neamati N.. (2019) Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors., 62 (7): [PMID:30759340 ] [10.1021/acs.jmedchem.8b01951 ]
