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ID: ALA1938633
Max Phase: Preclinical
Molecular Formula: C22H28O8
Molecular Weight: 420.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Standard InChI: InChI=1S/C22H28O8/c1-14(23)27-13-16-11-17(28-12-15-9-7-6-8-10-15)19-20(18(16)24)30-22(3,26-5)21(2,25-4)29-19/h6-11,17,19-20H,12-13H2,1-5H3/t17-,19-,20-,21+,22+/m0/s1
Standard InChI Key: LBRRFEIRONDERY-GLOJMNGXSA-N
Associated Targets(Human)
GSTA2 Tbio Glutathione S-transferase A2 (52 Activities)
GSTM1 Tbio Glutathione S-transferase Mu 1 (61 Activities)
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GSTP1 Tchem Glutathione S-transferase Pi (449 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.46 | Molecular Weight (Monoisotopic): 420.1784 | AlogP: 2.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: 1.17 |
References
| 1. Wang CH, Wu HT, Cheng HM, Yen TJ, Lu IH, Chang HC, Jao SC, Shing TK, Li WS.. (2011) Inhibition of glutathione S-transferase M1 by new gabosine analogues is essential for overcoming cisplatin resistance in lung cancer cells., 54 (24): [PMID:22085405] [10.1021/jm201131n] |
Source
Source(1):