ID: ALA5272238
Chembl Id: CHEMBL5272238
Max Phase: Preclinical
Molecular Formula: C22H39N3O7
Molecular Weight: 457.57
Associated Items:
Canonical SMILES: CN(C[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C22H39N3O7/c1-19(2,3)31-17(26)23(9)12-21(7)15-25-14(11-28-15)29-22(8,16(25)30-21)13-24(10)18(27)32-20(4,5)6/h14-16H,11-13H2,1-10H3/t14-,15-,16-,21-,22-/m1/s1
Standard InChI Key: VJDCYCPULCAQTL-JAXVJCQLSA-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: 457.57 | Molecular Weight (Monoisotopic): 457.2788 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.64 | 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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