ID: ALA119205
Chembl Id: CHEMBL119205
PubChem CID: 54581965
Max Phase: Preclinical
Molecular Formula: C13H16F3N3O5S
Molecular Weight: 269.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C11H15N3O3S.C2HF3O2/c1-18-6-5-10(12)11(15)13-8-3-2-4-9(7-8)14(16)17;3-2(4,5)1(6)7/h2-4,7,10H,5-6,12H2,1H3,(H,13,15);(H,6,7)/t10-;/m0./s1
Standard InChI Key: ZUKZBSIVMSUGPQ-PPHPATTJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 269.33 | Molecular Weight (Monoisotopic): 269.0834 | AlogP: 1.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.58 | CX Basic pKa: 8.25 | CX LogP: 1.45 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -1.51 |
| 1. Lee J, Kang MK, Chun MW, Jo YJ, Kwak JH, Kim S.. (1998) Methionine analogues as inhibitors of methionyl-tRNA synthetase., 8 (24): [PMID:9934462] [10.1016/s0960-894x(98)00642-8] |
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