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ID: ALA253596
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(=O)N(Cc1ccccc1C(=O)O[11CH3])c1ccccc1Oc1ccccc1
Standard InChI: InChI=1S/C23H21NO4/c1-17(25)24(16-18-10-6-7-13-20(18)23(26)27-2)21-14-8-9-15-22(21)28-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3/i2-1
Standard InChI Key: GZMKOLSSUBETKL-JVVVGQRLSA-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
Properties Molecular Weight: 375.42Molecular Weight (Monoisotopic): 375.1471AlogP: 4.82#Rotatable Bonds: 6Polar Surface Area: 55.84Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.30CX LogD: 4.30Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.58Np Likeness Score: -0.81
References 1. Briard E, Zoghbi SS, Imaizumi M, Gourley JP, Shetty HU, Hong J, Cropley V, Fujita M, Innis RB, Pike VW.. (2008) Synthesis and evaluation in monkey of two sensitive 11C-labeled aryloxyanilide ligands for imaging brain peripheral benzodiazepine receptors in vivo., 51 (1): [PMID:18067245 ] [10.1021/jm0707370 ]
