| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188253
Max Phase: Preclinical
Molecular Formula: C27H28O10
Molecular Weight: 512.51
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](OC(=O)OCc1ccccc1)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI: InChI=1S/C27H28O10/c1-15-7-6-10-19(28)25(37-27(32)34-14-16-8-4-3-5-9-16)21(30)13-22-24(36-22)18-11-17(33-2)12-20(29)23(18)26(31)35-15/h3-6,8-12,15,21-22,24-25,29-30H,7,13-14H2,1-2H3/b10-6-/t15-,21-,22+,24+,25+/m0/s1
Standard InChI Key: KEXNDBLAKCVKHG-AHXFAESDSA-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: 512.51 | Molecular Weight (Monoisotopic): 512.1682 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: 1.63 |
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):