| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2259691
Max Phase: Preclinical
Molecular Formula: C41H58N2O12
Molecular Weight: 770.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(NCCCNC(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/C41H58N2O12/c1-7-46-30(44)22-28(32-34(48-24-26-16-11-9-12-17-26)36-38(50-32)54-40(3,4)52-36)42-20-15-21-43-29(23-31(45)47-8-2)33-35(49-25-27-18-13-10-14-19-27)37-39(51-33)55-41(5,6)53-37/h9-14,16-19,28-29,32-39,42-43H,7-8,15,20-25H2,1-6H3/t28?,29?,32-,33+,34+,35-,36-,37+,38-,39+
Standard InChI Key: SOTNZZQJQQNKRQ-LOETWCMCSA-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: 770.92 | Molecular Weight (Monoisotopic): 770.3990 | AlogP: 4.12 | #Rotatable Bonds: 20 |
| Polar Surface Area: 150.50 | Molecular Species: BASE | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 4.63 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.15 | 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):