ID: ALA330757
Chembl Id: CHEMBL330757
PubChem CID: 49796579
Max Phase: Preclinical
Molecular Formula: C11H21F3N2O4S
Molecular Weight: 220.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](N)C(=O)NOC(C)(C)C.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C9H20N2O2S.C2HF3O2/c1-9(2,3)13-11-8(12)7(10)5-6-14-4;3-2(4,5)1(6)7/h7H,5-6,10H2,1-4H3,(H,11,12);(H,6,7)/t7-;/m0./s1
Standard InChI Key: IMHSONDIKCCLND-FJXQXJEOSA-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: 220.34 | Molecular Weight (Monoisotopic): 220.1245 | AlogP: 0.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.35 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.38 | CX Basic pKa: 8.82 | CX LogP: -0.19 | CX LogD: -0.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: -0.34 |
| 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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