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N-(3-chlorophenyl)-2-(3-(methylsulfonamido)-1H-pyrazol-1-yl)acetamide ID: ALA5270312
Chembl Id: CHEMBL5270312
Max Phase: Preclinical
Molecular Formula: C12H13ClN4O3S
Molecular Weight: 328.78
Associated Items:
Names and Identifiers Canonical SMILES: CS(=O)(=O)Nc1ccn(CC(=O)Nc2cccc(Cl)c2)n1
Standard InChI: InChI=1S/C12H13ClN4O3S/c1-21(19,20)16-11-5-6-17(15-11)8-12(18)14-10-4-2-3-9(13)7-10/h2-7H,8H2,1H3,(H,14,18)(H,15,16)
Standard InChI Key: NBSHFKJWXYAEPF-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: 328.78Molecular Weight (Monoisotopic): 328.0397AlogP: 1.55#Rotatable Bonds: 5Polar Surface Area: 93.09Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.24CX Basic pKa: 2.45CX LogP: 0.89CX LogD: 0.56Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.87Np Likeness Score: -2.77
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 ]