2-(2-(cyclopropanesulfonamido)thiazol-4-yl)-N-(3-propoxyphenyl)acetamide

ID: ALA5278356

Chembl Id: CHEMBL5278356

Max Phase: Preclinical

Molecular Formula: C17H21N3O4S2

Molecular Weight: 395.51

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCOc1cccc(NC(=O)Cc2csc(NS(=O)(=O)C3CC3)n2)c1

Standard InChI:  InChI=1S/C17H21N3O4S2/c1-2-8-24-14-5-3-4-12(9-14)18-16(21)10-13-11-25-17(19-13)20-26(22,23)15-6-7-15/h3-5,9,11,15H,2,6-8,10H2,1H3,(H,18,21)(H,19,20)

Standard InChI Key:  TZOFBVANRQQZDH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5278356

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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: 395.51Molecular Weight (Monoisotopic): 395.0973AlogP: 3.02#Rotatable Bonds: 9
Polar Surface Area: 97.39Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.48CX Basic pKa: 0.04CX LogP: 2.64CX LogD: 1.96
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.68Np Likeness Score: -2.41

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