N-([1,1'-biphenyl]-4-yl)-2-(2-(cyclopropanesulfonamido)thiazol-4-yl)acetamide

ID: ALA5288354

Chembl Id: CHEMBL5288354

Max Phase: Preclinical

Molecular Formula: C20H19N3O3S2

Molecular Weight: 413.52

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H19N3O3S2/c24-19(12-17-13-27-20(22-17)23-28(25,26)18-10-11-18)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,13,18H,10-12H2,(H,21,24)(H,22,23)

Standard InChI Key:  JYIZPRDTGFFJDQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5288354

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Associated Targets(Human)

CTPS1 Tbio CTP synthase 1 (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jurkat E6.1 (134 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 413.52Molecular Weight (Monoisotopic): 413.0868AlogP: 3.90#Rotatable Bonds: 7
Polar Surface Area: 88.16Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.48CX Basic pKa: 0.04CX LogP: 3.56CX LogD: 2.88
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.61Np Likeness Score: -1.97

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]

Source