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ID: ALA2259707
Max Phase: Preclinical
Molecular Formula: C42H64N2O8
Molecular Weight: 724.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@@H]2O[C@@H](CNCCCCCCCCCCCCNC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1
Standard InChI: InChI=1S/C42H64N2O8/c1-41(2)49-37-35(45-29-31-21-15-13-16-22-31)33(47-39(37)51-41)27-43-25-19-11-9-7-5-6-8-10-12-20-26-44-28-34-36(46-30-32-23-17-14-18-24-32)38-40(48-34)52-42(3,4)50-38/h13-18,21-24,33-40,43-44H,5-12,19-20,25-30H2,1-4H3/t33-,34+,35+,36-,37-,38+,39-,40+
Standard InChI Key: PGQIKSNPSNFOPG-ZETLKHNJSA-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: 724.98 | Molecular Weight (Monoisotopic): 724.4663 | AlogP: 6.99 | #Rotatable Bonds: 23 |
| Polar Surface Area: 97.90 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 8.15 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: 0.32 |
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):