ID: ALA2273074
Max Phase: Preclinical
Molecular Formula: C25H37NO9
Molecular Weight: 495.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@@]42O)[C@@H](O)[C@]13C
Standard InChI: InChI=1S/C25H37NO9/c1-12(2)24(33)17(34-18(29)14-7-6-10-26-14)16(28)20(4)11-23(32)21(24,5)19(30)25(35-23)15(27)13(3)8-9-22(20,25)31/h6-7,10,12-13,15-17,19,26-28,30-33H,8-9,11H2,1-5H3/t13-,15+,16+,17-,19-,20+,21-,22-,23-,24+,25-/m0/s1
Standard InChI Key: GNYCXTYUXOEDDT-OTINFUGDSA-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: Small molecule | 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: 495.57 | Molecular Weight (Monoisotopic): 495.2468 | AlogP: 0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 172.70 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.40 | CX Basic pKa: | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 1.72 |
| 1. Jefferies PR, Lehmberg E, Lam WW, Casida JE.. (1993) Bioactive ryanoids from nucleophilic additions to 4,12-seco-4,12-dioxoryanodine., 36 (9): [PMID:8387597] [10.1021/jm00061a003] |
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