| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2259692
Max Phase: Preclinical
Molecular Formula: C45H66N2O12
Molecular Weight: 827.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(NCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
Standard InChI: InChI=1S/C45H66N2O12/c1-7-50-34(48)26-32(36-38(52-28-30-20-14-12-15-21-30)40-42(54-36)58-44(3,4)56-40)46-24-18-10-9-11-19-25-47-33(27-35(49)51-8-2)37-39(53-29-31-22-16-13-17-23-31)41-43(55-37)59-45(5,6)57-41/h12-17,20-23,32-33,36-43,46-47H,7-11,18-19,24-29H2,1-6H3/t32?,33?,36-,37+,38+,39-,40-,41+,42-,43+
Standard InChI Key: IRXRPBGVAXADAU-LWOONSIUSA-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: 827.02 | Molecular Weight (Monoisotopic): 826.4616 | AlogP: 5.68 | #Rotatable Bonds: 24 |
| Polar Surface Area: 150.50 | Molecular Species: BASE | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 6.48 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.10 | Np Likeness Score: 0.25 |
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):