ID: ALA3234476
Chembl Id: CHEMBL3234476
PubChem CID: 90670444
Max Phase: Preclinical
Molecular Formula: C30H42O11S
Molecular Weight: 610.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OS(=O)(=O)O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
Standard InChI: InChI=1S/C30H42O11S/c1-14-10-22(39-27(34)18(14)13-38-16(3)31)15(2)19-6-7-20-17-11-25-30(40-25)26(33)23(41-42(35,36)37)12-24(32)29(30,5)21(17)8-9-28(19,20)4/h15,17,19-23,25-26,33H,6-13H2,1-5H3,(H,35,36,37)/t15-,17-,19+,20-,21-,22+,23-,25+,26-,28+,29-,30-/m0/s1
Standard InChI Key: AGWMWTCIIYRMTA-DKKJKVFASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 610.72 | Molecular Weight (Monoisotopic): 610.2448 | AlogP: 2.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 166.03 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.68 | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 0.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.26 | Np Likeness Score: 3.23 |
| 1. Wijeratne EM, Xu YM, Scherz-Shouval R, Marron MT, Rocha DD, Liu MX, Costa-Lotufo LV, Santagata S, Lindquist S, Whitesell L, Gunatilaka AA.. (2014) Structure-activity relationships for withanolides as inducers of the cellular heat-shock response., 57 (7): [PMID:24625088] [10.1021/jm401279n] |
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