ID: ALA305682
Chembl Id: CHEMBL305682
PubChem CID: 44314728
Max Phase: Preclinical
Molecular Formula: C25H34N2O9
Molecular Weight: 506.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(NC1=O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C25H34N2O9/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)23(33)18(4)11-21(31)19(22,5)24(23,34)25(36-21)20(18,30)9-8-13(3)15(28)27-25/h6-7,10,12-13,17,26,30-34H,8-9,11H2,1-5H3,(H,27,28)
Standard InChI Key: IDXWHNXUSDSBCS-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: 506.55 | Molecular Weight (Monoisotopic): 506.2264 | AlogP: -0.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 181.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.07 | CX Basic pKa: ┄ | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 1.83 |
| 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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