ID: ALA307049
Chembl Id: CHEMBL307049
PubChem CID: 44315362
Max Phase: Preclinical
Molecular Formula: C25H33NO9
Molecular Weight: 491.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C=CC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-10,12-13,15,17,26-27,29-33H,11H2,1-5H3
Standard InChI Key: MKTDDWGVDNJSPU-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: 491.54 | Molecular Weight (Monoisotopic): 491.2155 | AlogP: -0.41 | #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: 11.21 | CX Basic pKa: ┄ | CX LogP: -0.10 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: 2.20 |
| 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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