The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(E)-3-(4-Hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one ID: ALA4166563
Chembl Id: CHEMBL4166563
PubChem CID: 8832941
Max Phase: Preclinical
Molecular Formula: C16H13NO5
Molecular Weight: 299.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)ccc1O
Standard InChI: InChI=1S/C16H13NO5/c1-22-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(7-5-12)17(20)21/h2-10,19H,1H3/b8-2+
Standard InChI Key: UWLUYCAMCMIRGK-KRXBUXKQSA-N
Associated Targets(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: 299.28Molecular Weight (Monoisotopic): 299.0794AlogP: 3.21#Rotatable Bonds: 5Polar Surface Area: 89.67Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.50CX Basic pKa: ┄CX LogP: 3.37CX LogD: 3.37Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.40Np Likeness Score: -0.14
References 1. Regenass P, Abboud D, Daubeuf F, Lehalle C, Gizzi P, Riché S, Hachet-Haas M, Rohmer F, Gasparik V, Boeglin D, Haiech J, Knehans T, Rognan D, Heissler D, Marsol C, Villa P, Galzi JL, Hibert M, Frossard N, Bonnet D.. (2018) Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia., 61 (17): [PMID:30106292 ] [10.1021/acs.jmedchem.8b00657 ]