ID: ALA1938619
Chembl Id: CHEMBL1938619
Max Phase: Preclinical
Molecular Formula: C9H12O6
Molecular Weight: 216.19
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-Epi-Gabosin D
Canonical SMILES: CC(=O)OCC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O
Standard InChI: InChI=1S/C9H12O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6,8-9,11,13-14H,3H2,1H3/t6-,8+,9+/m1/s1
Standard InChI Key: QNDBYGBRMNCSJX-YEPSODPASA-N
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 216.19 | Molecular Weight (Monoisotopic): 216.0634 | AlogP: -1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.22 | CX Basic pKa: ┄ | CX LogP: -1.82 | CX LogD: -1.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: 2.37 |
| 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] |
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