| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418562
Max Phase: Preclinical
Molecular Formula: C22H20N2O6S
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C22H20N2O6S/c1-3-24-20(26)18(12-14-7-4-5-10-17(14)30-13-19(25)29-2)31-22(24)23-16-9-6-8-15(11-16)21(27)28/h4-12H,3,13H2,1-2H3,(H,27,28)/b18-12-,23-22-
Standard InChI Key: WHQHTBZYAZZZMH-YPTZCYRCSA-N
Associated Targets(non-human)
O-acetylserine sulfhydrylase 237 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 440.48 | Molecular Weight (Monoisotopic): 440.1042 | AlogP: 3.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.50 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 2.52 | CX LogP: 3.41 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.53 |
References
| 1. Poyraz O, Jeankumar VU, Saxena S, Schnell R, Haraldsson M, Yogeeswari P, Sriram D, Schneider G.. (2013) Structure-guided design of novel thiazolidine inhibitors of O-acetyl serine sulfhydrylase from Mycobacterium tuberculosis., 56 (16): [PMID:23879381] [10.1021/jm400710k] |
Source
Source(1):