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ID: ALA1938629
Max Phase: Preclinical
Molecular Formula: C10H14O6
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H14O6/c1-5(11)16-4-6-3-7(15-2)9(13)10(14)8(6)12/h3,7,9-10,13-14H,4H2,1-2H3/t7-,9-,10-/m0/s1
Standard InChI Key: VIYYZYCLMFHOMO-HGNGGELXSA-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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HL-60 (67320 Activities)
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HepG2 (196354 Activities)
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WRL68 (207 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
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Properties
| Molecular Weight: 230.22 | Molecular Weight (Monoisotopic): 230.0790 | AlogP: -1.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: -1.18 | CX LogD: -1.18 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 2.34 |
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] |
| 2. Shing TK, Wu HT, Kwok HF, Lau CB.. (2012) Synthesis of chiral hydroxylated enones as potential anti-tumor agents., 22 (24): [PMID:23102892] [10.1016/j.bmcl.2012.10.026] |
Source
Source(1):