| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204235
Max Phase: Preclinical
Molecular Formula: C23H24O11
Molecular Weight: 476.43
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI: InChI=1S/C23H24O11/c1-11-4-3-5-14(24)21(29)16(33-19(28)7-6-18(26)27)10-17-22(34-17)13-8-12(31-2)9-15(25)20(13)23(30)32-11/h3,5-9,11,16-17,21-22,25,29H,4,10H2,1-2H3,(H,26,27)/b5-3-,7-6-/t11-,16-,17+,21+,22+/m0/s1
Standard InChI Key: OCCSZVQXHVIICH-YDKIPVSXSA-N
Associated Targets(Human)
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 49 Activities
OVCAR-3 48710 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-435 38290 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 476.43 | Molecular Weight (Monoisotopic): 476.1319 | AlogP: 1.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 169.19 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.47 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: -1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: 2.17 |
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):