ID: ALA5287067
Chembl Id: CHEMBL5287067
Max Phase: Preclinical
Molecular Formula: C12H23N3O7S2
Molecular Weight: 385.46
Associated Items:
Canonical SMILES: C[C@]1(CNS(C)(=O)=O)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNS(C)(=O)=O
Standard InChI: InChI=1S/C12H23N3O7S2/c1-11(6-13-23(3,16)17)9-15-8(5-20-9)21-12(2,10(15)22-11)7-14-24(4,18)19/h8-10,13-14H,5-7H2,1-4H3/t8-,9-,10-,11-,12-/m1/s1
Standard InChI Key: WBQNDQDCTACIFE-LZQZFOIKSA-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: | 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: 385.46 | Molecular Weight (Monoisotopic): 385.0977 | AlogP: -2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: -1.77 | CX LogD: -1.78 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 0.20 |
| 1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T.. (2023) Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton., 82 [PMID:36690040] [10.1016/j.bmcl.2023.129151] |
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