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ID: ALA2259695
Max Phase: Preclinical
Molecular Formula: C24H34O4
Molecular Weight: 386.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
Standard InChI: InChI=1S/C24H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(25)27-20-15-16-21-19(2)17-24(26)28-22(21)18-20/h15-18H,3-14H2,1-2H3
Standard InChI Key: GXPBVRKZYNQZNS-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: 386.53 | Molecular Weight (Monoisotopic): 386.2457 | AlogP: 6.71 | #Rotatable Bonds: 13 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.17 | Np Likeness Score: 0.00 |
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):