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N-(1-oxo-2-phenyl-1H-inden-3-yl)acetamide ID: ALA4095213
Chembl Id: CHEMBL4095213
Cas Number: 1953-62-4
PubChem CID: 291214
Max Phase: Preclinical
Molecular Formula: C17H13NO2
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)NC1=C(c2ccccc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H13NO2/c1-11(19)18-16-13-9-5-6-10-14(13)17(20)15(16)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19)
Standard InChI Key: XARUHHMJIVKCLR-UHFFFAOYSA-N
Associated Targets(Human) 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: 263.30Molecular Weight (Monoisotopic): 263.0946AlogP: 2.89#Rotatable Bonds: 2Polar Surface Area: 46.17Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.36CX Basic pKa: ┄CX LogP: 2.01CX LogD: 2.01Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.91Np Likeness Score: -0.14
References 1. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM.. (2017) Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions., 126 [PMID:28011425 ] [10.1016/j.ejmech.2016.12.029 ]