ID: ALA3234485
Chembl Id: CHEMBL3234485
PubChem CID: 53495499
Max Phase: Preclinical
Molecular Formula: C28H39N3O6
Molecular Weight: 513.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N=[N+]=[N-])CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Standard InChI: InChI=1S/C28H39N3O6/c1-13-9-21(36-25(35)16(13)12-32)14(2)17-5-6-18-15-10-23-28(37-23)24(34)20(30-31-29)11-22(33)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,32,34H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1
Standard InChI Key: LGNZLHYVSCBFIP-IVFYTCICSA-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: 513.64 | Molecular Weight (Monoisotopic): 513.2839 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.11 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: 3.26 |
| 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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