ID: ALA5289437
Chembl Id: CHEMBL5289437
Max Phase: Preclinical
Molecular Formula: C20H37N5O5
Molecular Weight: 427.55
Associated Items:
Canonical SMILES: CC(C)(C)NC(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNC(=O)NC(C)(C)C
Standard InChI: InChI=1S/C20H37N5O5/c1-17(2,3)23-15(26)21-10-19(7)13-25-12(9-28-13)29-20(8,14(25)30-19)11-22-16(27)24-18(4,5)6/h12-14H,9-11H2,1-8H3,(H2,21,23,26)(H2,22,24,27)/t12-,13-,14-,19-,20-/m1/s1
Standard InChI Key: FZPYWOGIZLJTFK-YXPJTWJFSA-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 |
|---|
| Molecular Weight: 427.55 | Molecular Weight (Monoisotopic): 427.2795 | AlogP: 1.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.00 |
| 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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