| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174017
Max Phase: Preclinical
Molecular Formula: C19H18O6
Molecular Weight: 342.35
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)Cc1ccc(o1)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI: InChI=1S/C19H18O6/c1-11-4-3-5-15(20)17-7-6-13(25-17)8-12-9-14(23-2)10-16(21)18(12)19(22)24-11/h3,5-7,9-11,21H,4,8H2,1-2H3/b5-3-/t11-/m0/s1
Standard InChI Key: QQTHNRURXQFSAU-MZBZXASESA-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: 342.35 | Molecular Weight (Monoisotopic): 342.1103 | AlogP: 3.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.63 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 1.62 |
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):