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methyl 4-(((2,4,5-trichlorophenyl)sulfonyl)methanamido)thiophene-2-carboxylate ID: ALA5279558
Chembl Id: CHEMBL5279558
Max Phase: Preclinical
Molecular Formula: C13H8Cl3NO5S2
Molecular Weight: 428.70
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1cc(NC(=O)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cs1
Standard InChI: InChI=1S/C13H8Cl3NO5S2/c1-22-12(18)10-2-6(5-23-10)17-13(19)24(20,21)11-4-8(15)7(14)3-9(11)16/h2-5H,1H3,(H,17,19)
Standard InChI Key: KQJMHYQQHZARMG-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 428.70Molecular Weight (Monoisotopic): 426.8909AlogP: 4.50#Rotatable Bonds: 3Polar Surface Area: 89.54Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.40CX Basic pKa: ┄CX LogP: 4.67CX LogD: 4.67Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.57Np Likeness Score: -1.09
References 1. Novak A, Laughton D, Lane R, Blackham E, Thomas J, Chatzopoulou E, Wrigglesworth J, Quddus A, Ahmed S, Cousin D, Duffy L, Dubois N, Unitt J, Orban K, Browne E, Ward M, Mycock D, Ieva M, Bland N, George P, Bourne T, Asnagli H, Birch L, Jones G.. (2022) Discovery and Optimization of Potent and Orally Available CTP Synthetase Inhibitors for Use in Treatment of Diseases Driven by Aberrant Immune Cell Proliferation., 65 (24.0): [PMID:36449304 ] [10.1021/acs.jmedchem.2c01446 ]