| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418558
Max Phase: Preclinical
Molecular Formula: C20H16N2O6S
Molecular Weight: 412.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-
Standard InChI Key: ZRWLYRDALGQUID-PTWQKYQPSA-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: 412.42 | Molecular Weight (Monoisotopic): 412.0729 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.50 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 2.49 | CX LogP: 2.70 | CX LogD: -3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.42 |
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):