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ID: ALA1938625
Max Phase: Preclinical
Molecular Formula: C16H18O6
Molecular Weight: 306.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
Standard InChI: InChI=1S/C16H18O6/c1-10(17)21-9-12-7-13(15(19)16(20)14(12)18)22-8-11-5-3-2-4-6-11/h2-7,13,15-16,19-20H,8-9H2,1H3/t13-,15+,16+/m1/s1
Standard InChI Key: XNLQDMMJSVOLLD-KBMXLJTQSA-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: 306.31 | Molecular Weight (Monoisotopic): 306.1103 | AlogP: 0.37 | #Rotatable Bonds: 5 |
| 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: 0.54 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 1.29 |
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):