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ID: ALA3125304
Max Phase: Preclinical
Molecular Formula: C22H23BrN2O2
Molecular Weight: 427.34
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
Standard InChI: InChI=1S/C22H23BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16H,1-2,4,7-8,11,14H2
Standard InChI Key: RMKARPFBBLYTOO-UHFFFAOYSA-N
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: 427.34Molecular Weight (Monoisotopic): 426.0943AlogP: 6.01#Rotatable Bonds: 10Polar Surface Area: 55.99Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 1.69CX LogP: 5.42CX LogD: 5.42Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.23Np Likeness Score: -0.42
References 1. Otrubova K, Cravatt BF, Boger DL.. (2014) Design, synthesis, and characterization of α-ketoheterocycles that additionally target the cytosolic port Cys269 of fatty acid amide hydrolase., 57 (3): [PMID:24456116 ] [10.1021/jm401820q ]
