| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181612
Max Phase: Preclinical
Molecular Formula: C21H26O12S2
Molecular Weight: 534.56
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI: InChI=1S/C21H26O12S2/c1-11-6-5-7-14(22)20(33-35(4,27)28)17(32-34(3,25)26)10-16-19(31-16)13-8-12(29-2)9-15(23)18(13)21(24)30-11/h5,7-9,11,16-17,19-20,23H,6,10H2,1-4H3/b7-5-/t11-,16+,17-,19+,20+/m0/s1
Standard InChI Key: HKGOMOBMGHVFKV-KUIGSFNJSA-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: 534.56 | Molecular Weight (Monoisotopic): 534.0866 | AlogP: 0.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 172.10 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: 1.51 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.32 | 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):