ID: ALA5282613
Chembl Id: CHEMBL5282613
Max Phase: Preclinical
Molecular Formula: C20H35N3O7
Molecular Weight: 429.51
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@@]3(C)CNC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C20H35N3O7/c1-17(2,3)29-15(24)21-10-19(7)13-23-12(9-26-13)27-20(8,14(23)28-19)11-22-16(25)30-18(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,22,25)/t12-,13-,14-,19+,20-/m1/s1
Standard InChI Key: DGGLKYUWVUJLNM-MKDTXXCGSA-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: 429.51 | Molecular Weight (Monoisotopic): 429.2475 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 0.19 |
| 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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