ID: ALA3298940
Chembl Id: CHEMBL3298940
PubChem CID: 90645555
Max Phase: Preclinical
Molecular Formula: C11H17NO5S
Molecular Weight: 275.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C[C@H](NC(=O)C1(CS)CCCC1)C(=O)O
Standard InChI: InChI=1S/C11H17NO5S/c13-8(14)5-7(9(15)16)12-10(17)11(6-18)3-1-2-4-11/h7,18H,1-6H2,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1
Standard InChI Key: VYDZHYRRODGVRG-ZETCQYMHSA-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: 275.33 | Molecular Weight (Monoisotopic): 275.0827 | AlogP: 0.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.75 | CX Basic pKa: ┄ | CX LogP: 0.79 | CX LogD: -4.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: 0.37 |
| 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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