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SID14746011 ID: ALA1331061
Chembl Id: CHEMBL1331061
PubChem CID: 2385598
Max Phase: Preclinical
Molecular Formula: C23H14ClF3N2O3
Molecular Weight: 458.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
Standard InChI Key: VXYMRKYTZIUXAG-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: 458.82Molecular Weight (Monoisotopic): 458.0645AlogP: 5.86#Rotatable Bonds: 4Polar Surface Area: 68.29Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.17CX Basic pKa: 1.28CX LogP: 5.73CX LogD: 5.73Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.31Np Likeness Score: -1.42
References 1. PubChem BioAssay data set,
