| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279558
Max Phase: Preclinical
Molecular Formula: C13H8Cl3NO5S2
Molecular Weight: 428.70
Associated Items:
Representations
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)
CTP synthase 1 39 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 428.70 | Molecular Weight (Monoisotopic): 426.8909 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np 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] |
Source
Source(1):