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SID47196791 ID: ALA1394008
Chembl Id: CHEMBL1394008
PubChem CID: 2972205
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O2S2
Molecular Weight: 441.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
Standard InChI: InChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26)
Standard InChI Key: WETZRMDJVYBBJP-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: 441.50Molecular Weight (Monoisotopic): 441.0793AlogP: 4.67#Rotatable Bonds: 6Polar Surface Area: 77.24Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.57CX LogD: 4.57Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.54Np Likeness Score: -1.84
References 1. PubChem BioAssay data set,