| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418565
Max Phase: Preclinical
Molecular Formula: C22H18N2O6S
Molecular Weight: 438.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C22H18N2O6S/c1-2-10-24-20(27)18(12-14-6-3-4-9-17(14)30-13-19(25)26)31-22(24)23-16-8-5-7-15(11-16)21(28)29/h2-9,11-12H,1,10,13H2,(H,25,26)(H,28,29)/b18-12-,23-22-
Standard InChI Key: XJLQAHHJSNLRFY-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: 438.46 | Molecular Weight (Monoisotopic): 438.0886 | AlogP: 3.64 | #Rotatable Bonds: 8 |
| 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: 3.20 | CX Basic pKa: 2.30 | CX LogP: 3.49 | CX LogD: -2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
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):