ID: ALA5270880

Max Phase: Preclinical

Molecular Formula: C14H14ClN3O3S2

Molecular Weight: 371.87

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C14H14ClN3O3S2/c15-9-1-3-10(4-2-9)16-13(19)7-11-8-22-14(17-11)18-23(20,21)12-5-6-12/h1-4,8,12H,5-7H2,(H,16,19)(H,17,18)

Standard InChI Key:  HWRUZZBDAGYGFX-UHFFFAOYSA-N

Associated Targets(Human)

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

Properties

Molecular Weight: 371.87Molecular Weight (Monoisotopic): 371.0165AlogP: 2.88#Rotatable Bonds: 6
Polar Surface Area: 88.16Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.48CX Basic pKa: 0.04CX LogP: 2.52CX LogD: 1.84
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.82Np Likeness Score: -2.54

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