ID: ALA5275698
Chembl Id: CHEMBL5275698
Max Phase: Preclinical
Molecular Formula: C18H35N3O7S2
Molecular Weight: 469.63
Associated Items:
Canonical SMILES: CCCCS(=O)(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNS(=O)(=O)CCCC
Standard InChI: InChI=1S/C18H35N3O7S2/c1-5-7-9-29(22,23)19-12-17(3)15-21-14(11-26-15)27-18(4,16(21)28-17)13-20-30(24,25)10-8-6-2/h14-16,19-20H,5-13H2,1-4H3/t14-,15-,16-,17-,18-/m1/s1
Standard InChI Key: RBCAQSXYNFWMCM-DUQPFJRNSA-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: 469.63 | Molecular Weight (Monoisotopic): 469.1916 | AlogP: 0.31 | #Rotatable Bonds: 12 |
| 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: 8.96 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.17 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.03 |
| 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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