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SID24833827 ID: ALA1724295
Chembl Id: CHEMBL1724295
PubChem CID: 4965043
Max Phase: Preclinical
Molecular Formula: C21H25ClFN3O5S
Molecular Weight: 485.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1
Standard InChI: InChI=1S/C21H25ClFN3O5S/c1-25(13-16-17(22)4-3-5-18(16)23)14-21(27)24-15-6-7-19(30-2)20(12-15)32(28,29)26-8-10-31-11-9-26/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
Standard InChI Key: ATXIRTYVILDQPJ-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: 485.97Molecular Weight (Monoisotopic): 485.1187AlogP: 2.58#Rotatable Bonds: 8Polar Surface Area: 88.18Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.40CX Basic pKa: 5.04CX LogP: 2.25CX LogD: 2.25Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.62Np Likeness Score: -2.61
References 1. PubChem BioAssay data set,
