ID: ALA4850611
PubChem CID: 164617296
Max Phase: Preclinical
Molecular Formula: C39H56N2O9S
Molecular Weight: 728.95
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Standard InChI: InChI=1S/C39H56N2O9S/c1-19-14-27(48-35(45)22(19)17-42)20(2)23-10-11-24-21-15-31-39(50-31)34(28(47-5)16-30(43)38(39,4)25(21)12-13-37(23,24)3)49-32(44)9-7-6-8-29-33-26(18-51-29)40-36(46)41-33/h20-21,23-29,31,33-34,42H,6-18H2,1-5H3,(H2,40,41,46)/t20-,21-,23+,24-,25-,26-,27+,28-,29-,31+,33-,34-,37+,38-,39-/m0/s1
Standard InChI Key: AGOYSMHEPJMEDJ-IDQNGDBUSA-N
Molfile:
RDKit 2D
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M END| 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: Unknown | 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: 728.95 | Molecular Weight (Monoisotopic): 728.3707 | AlogP: 4.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 152.79 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.28 | CX Basic pKa: ┄ | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 51 | QED Weighted: 0.13 | Np Likeness Score: 2.38 |
| 1. Tomita T, Wadhwa R, Kaul SC, Kurita R, Kojima N, Onishi Y.. (2021) Withanolide Derivative 2,3-Dihydro-3β-methoxy Withaferin-A Modulates the Circadian Clock via Interaction with RAR-Related Orphan Receptor α (RORa)., 84 (7.0): [PMID:34152143] [10.1021/acs.jnatprod.0c01276] |
Source(1):