| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185951
Max Phase: Preclinical
Molecular Formula: C27H26O14
Molecular Weight: 574.49
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](OC(=O)/C=C\C(=O)O)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI: InChI=1S/C27H26O14/c1-13-4-3-5-16(28)26(41-23(35)9-7-21(32)33)19(39-22(34)8-6-20(30)31)12-18-25(40-18)15-10-14(37-2)11-17(29)24(15)27(36)38-13/h3,5-11,13,18-19,25-26,29H,4,12H2,1-2H3,(H,30,31)(H,32,33)/b5-3-,8-6-,9-7-/t13-,18+,19-,25+,26+/m0/s1
Standard InChI Key: JNVOWJYFCIRNSM-HWRXTMKZSA-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: 574.49 | Molecular Weight (Monoisotopic): 574.1323 | AlogP: 1.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 212.56 | Molecular Species: ACID | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.09 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: -3.69 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: 1.77 |
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):