| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1938627
Max Phase: Preclinical
Molecular Formula: C16H24O8
Molecular Weight: 344.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
Standard InChI: InChI=1S/C16H24O8/c1-9(17)22-8-10-7-11(19-4)13-14(12(10)18)24-16(3,21-6)15(2,20-5)23-13/h7,11,13-14H,8H2,1-6H3/t11-,13+,14+,15-,16-/m1/s1
Standard InChI Key: JEELIVKAMVYZTM-DZQJYWQESA-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 344.36 | Molecular Weight (Monoisotopic): 344.1471 | AlogP: 0.58 | #Rotatable Bonds: 5 |
| 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: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 1.73 |
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):