| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201048
Max Phase: Preclinical
Molecular Formula: C20H24N2O8
Molecular Weight: 420.42
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)C1NN=CC1C[C@H](C)OC2=O
Standard InChI: InChI=1S/C20H24N2O8/c1-8-3-9-7-21-22-16(9)18(26)17(25)13(24)6-14-19(30-14)11-4-10(28-2)5-12(23)15(11)20(27)29-8/h4-5,7-9,13-14,16-17,19,22-25H,3,6H2,1-2H3/t8-,9?,13-,14+,16?,17-,19+/m0/s1
Standard InChI Key: KJJWYWQSQKIRGH-DIYOPTDCSA-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: 420.42 | Molecular Weight (Monoisotopic): 420.1533 | AlogP: 0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 150.21 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 3.02 | CX LogP: 0.44 | CX LogD: 0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: 1.81 |
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):