| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208768
Max Phase: Preclinical
Molecular Formula: C28H34O14
Molecular Weight: 594.57
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Oc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](OC(=O)OCC)[C@@H](OC(=O)OCC)C[C@H]1O[C@H]21
Standard InChI: InChI=1S/C28H34O14/c1-6-35-26(31)40-19-13-16(34-5)12-17-22(19)25(30)38-15(4)10-9-11-18(29)24(42-28(33)37-8-3)21(14-20-23(17)39-20)41-27(32)36-7-2/h9,11-13,15,20-21,23-24H,6-8,10,14H2,1-5H3/b11-9-/t15-,20+,21-,23+,24+/m0/s1
Standard InChI Key: PVYJEZDEOPZVCS-VQLOHSSMSA-N
Associated Targets(Human)
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 49 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 594.57 | Molecular Weight (Monoisotopic): 594.1949 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 171.72 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: 1.27 |
References
| 1. Al Subeh ZY, Li T, Ustoyev A, Obike JC, West PM, Khin M, Burdette JE, Pearce CJ, Oberlies NH, Croatt MP.. (2022) Semisynthesis of Hypothemycin Analogues Targeting the C8-C9 Diol., 85 (8.0): [PMID:35834411] [10.1021/acs.jnatprod.2c00434] |
Source
Source(1):