ID: ALA5281062
Chembl Id: CHEMBL5281062
Max Phase: Preclinical
Molecular Formula: C26H51N3O7S2
Molecular Weight: 581.84
Associated Items:
Canonical SMILES: CCCCCCCCS(=O)(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@@]3(C)CNS(=O)(=O)CCCCCCCC
Standard InChI: InChI=1S/C26H51N3O7S2/c1-5-7-9-11-13-15-17-37(30,31)27-20-25(3)23-29-22(19-34-23)35-26(4,24(29)36-25)21-28-38(32,33)18-16-14-12-10-8-6-2/h22-24,27-28H,5-21H2,1-4H3/t22-,23-,24-,25+,26-/m1/s1
Standard InChI Key: RATYEQBHVVOPSV-LFEPYJTBSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 581.84 | Molecular Weight (Monoisotopic): 581.3168 | AlogP: 3.43 | #Rotatable Bonds: 20 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.96 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.08 |
| 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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