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ID: ALA2259697
Max Phase: Preclinical
Molecular Formula: C16H18O5
Molecular Weight: 290.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(=O)oc2cc(OCC(=O)OCC)ccc12
Standard InChI: InChI=1S/C16H18O5/c1-3-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10-16(18)19-4-2/h6-9H,3-5,10H2,1-2H3
Standard InChI Key: FWFQQPFZOGRNDH-UHFFFAOYSA-N
Associated Targets(non-human)
Setaria cervi 263 Activities
Gamma-glutamyltranspeptidase 21 Activities
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Glutathione synthetase 20 Activities
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Glutamate--cysteine ligase 130 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: 290.31 | Molecular Weight (Monoisotopic): 290.1154 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -0.44 |
References
| 1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD. (2004) INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS, 13 (8): [10.1007/s00044-004-0112-9] |
Source
Source(1):