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ID: ALA1938623
Max Phase: Preclinical
Molecular Formula: C15H22O8
Molecular Weight: 330.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]1(C)O[C@H]2[C@H](O)C(COC(C)=O)=CC(=O)[C@@H]2O[C@@]1(C)OC
Standard InChI: InChI=1S/C15H22O8/c1-8(16)21-7-9-6-10(17)12-13(11(9)18)23-15(3,20-5)14(2,19-4)22-12/h6,11-13,18H,7H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1
Standard InChI Key: NZJAYJULJWPIIC-GZBLMMOJSA-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: 330.33 | Molecular Weight (Monoisotopic): 330.1315 | AlogP: -0.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 1.83 |
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):