| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418559
Max Phase: Preclinical
Molecular Formula: C18H14N2O4S
Molecular Weight: 354.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C18H14N2O4S/c1-20-16(22)15(10-11-5-2-3-8-14(11)21)25-18(20)19-13-7-4-6-12(9-13)17(23)24/h2-10,21H,1H3,(H,23,24)/b15-10-,19-18-
Standard InChI Key: WCKCEHPECMKBDU-QNNPSDNZSA-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: 354.39 | Molecular Weight (Monoisotopic): 354.0674 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.20 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 2.57 | CX LogP: 3.26 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.21 |
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):