| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418557
Max Phase: Preclinical
Molecular Formula: C20H18N2O3S
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1
Standard InChI: InChI=1S/C20H18N2O3S/c1-3-22-19(25)18(11-14-7-9-17(24)10-8-14)26-20(22)21-16-6-4-5-15(12-16)13(2)23/h4-12,24H,3H2,1-2H3/b18-11-,21-20-
Standard InChI Key: BOSJWLOQLNVFFZ-GTQPVGENSA-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: 366.44 | Molecular Weight (Monoisotopic): 366.1038 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 2.95 | CX LogP: 3.75 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.29 |
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):