| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418564
Max Phase: Preclinical
Molecular Formula: C23H20N2O6S
Molecular Weight: 452.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C23H20N2O6S/c1-3-11-25-21(27)19(13-15-7-4-5-10-18(15)31-14-20(26)30-2)32-23(25)24-17-9-6-8-16(12-17)22(28)29/h3-10,12-13H,1,11,14H2,2H3,(H,28,29)/b19-13-,24-23-
Standard InChI Key: NDYYUVRKRKXAPZ-CRPWPPNLSA-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: 452.49 | Molecular Weight (Monoisotopic): 452.1042 | AlogP: 3.73 | #Rotatable Bonds: 8 |
| 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: 3.87 | CX Basic pKa: 2.35 | CX LogP: 3.83 | CX LogD: 0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.48 |
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):