| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418560
Max Phase: Preclinical
Molecular Formula: C21H18N2O6S
Molecular Weight: 426.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O
Standard InChI: InChI=1S/C21H18N2O6S/c1-23-19(25)17(11-13-6-3-4-9-16(13)29-12-18(24)28-2)30-21(23)22-15-8-5-7-14(10-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)/b17-11-,22-21-
Standard InChI Key: DKKIHAWWTUXCDJ-ZWAQFXLXSA-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: 426.45 | Molecular Weight (Monoisotopic): 426.0886 | AlogP: 3.17 | #Rotatable Bonds: 6 |
| 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: 3.89 | CX Basic pKa: 2.57 | CX LogP: 3.03 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | 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):