ID: ALA75239
Chembl Id: CHEMBL75239
PubChem CID: 44315329
Max Phase: Preclinical
Molecular Formula: C26H38N2O9
Molecular Weight: 522.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CONC1C(C)CCC2(O)C3(C)CC4(O)OC12C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C26H38N2O9/c1-13(2)23(32)18(36-17(29)15-8-7-11-27-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(37-22)16(28-35-6)14(3)9-10-21(19,25)30/h7-8,11,13-14,16,18,27-28,30-34H,9-10,12H2,1-6H3
Standard InChI Key: PUXUVYCPUXYROI-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 522.60 | Molecular Weight (Monoisotopic): 522.2577 | AlogP: -0.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 173.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 4.02 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 2.07 |
| 1. Jefferies PR, Gengo PJ, Watson MJ, Casida JE.. (1996) Ryanodine action at calcium release channels. 2. relation to substituents of the cyclohexane ring., 39 (12): [PMID:8691428] [10.1021/jm950712d] |
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