ID: ALA3298943
Chembl Id: CHEMBL3298943
Max Phase: Preclinical
Molecular Formula: C7H14F3NO3S2
Molecular Weight: 167.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+]([O-])CC[C@H](N)CS.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C5H13NOS2.C2HF3O2/c1-9(7)3-2-5(6)4-8;3-2(4,5)1(6)7/h5,8H,2-4,6H2,1H3;(H,6,7)/t5-,9?;/m0./s1
Standard InChI Key: GHIZSDRJSYGDOW-DZXBWKEJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 167.30 | Molecular Weight (Monoisotopic): 167.0439 | AlogP: 0.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.08 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.33 | CX Basic pKa: 9.35 | CX LogP: -1.73 | CX LogD: -3.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.46 | Np Likeness Score: 0.49 |
| 1. Poras H, Bonnard E, Dangé E, Fournié-Zaluski MC, Roques BP.. (2014) New orally active dual enkephalinase inhibitors (DENKIs) for central and peripheral pain treatment., 57 (13): [PMID:24927250] [10.1021/jm500602h] |
| 2. Poras H, Bonnard E, Fournié-Zaluski MC, Roques BP.. (2015) Modulation of disulfide dual ENKephalinase inhibitors (DENKIs) activity by a transient N-protection for pain alleviation by oral route., 102 [PMID:26241877] [10.1016/j.ejmech.2015.07.027] |
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