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SID26757733 ID: ALA1886718
Chembl Id: CHEMBL1886718
Cas Number: 142459-58-3
PubChem CID: 86429
Product Number: F132243
Max Phase: Preclinical
Molecular Formula: C14H13F4N3O2S
Molecular Weight: 363.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
Standard InChI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
Standard InChI Key: IANUJLZYFUDJIH-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 363.34Molecular Weight (Monoisotopic): 363.0665AlogP: 3.52#Rotatable Bonds: 5Polar Surface Area: 55.32Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.58CX Basic pKa: CX LogP: 3.22CX LogD: 3.22Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.76Np Likeness Score: -1.97
References 1. PubChem BioAssay data set, 2. Trenkamp S, Martin W, Tietjen K.. (2004) Specific and differential inhibition of very-long-chain fatty acid elongases from Arabidopsis thaliana by different herbicides., 101 (32): [PMID:15277688 ] [10.1073/pnas.0404600101 ] 3. PubChem BioAssay data set,
