ID: ALA3234475
Chembl Id: CHEMBL3234475
PubChem CID: 90670443
Max Phase: Preclinical
Molecular Formula: C28H38O12S2
Molecular Weight: 630.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(COS(=O)(=O)O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OS(=O)(=O)O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Standard InChI: InChI=1S/C28H38O12S2/c1-14-11-21(38-25(30)17(14)13-37-41(31,32)33)15(2)18-5-6-19-16-12-24-28(39-24)23(40-42(34,35)36)8-7-22(29)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24H,5-6,9-13H2,1-4H3,(H,31,32,33)(H,34,35,36)/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Standard InChI Key: XBFCQIHTYLWDLY-CKNDUULBSA-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: 630.73 | Molecular Weight (Monoisotopic): 630.1805 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.10 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.98 | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: -1.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: 3.12 |
| 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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