| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2259693
Max Phase: Preclinical
Molecular Formula: C48H72N2O12
Molecular Weight: 869.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(NCCCCCCCCCCNC(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/C48H72N2O12/c1-7-53-37(51)29-35(39-41(55-31-33-23-17-15-18-24-33)43-45(57-39)61-47(3,4)59-43)49-27-21-13-11-9-10-12-14-22-28-50-36(30-38(52)54-8-2)40-42(56-32-34-25-19-16-20-26-34)44-46(58-40)62-48(5,6)60-44/h15-20,23-26,35-36,39-46,49-50H,7-14,21-22,27-32H2,1-6H3/t35?,36?,39-,40+,41+,42-,43-,44+,45-,46+
Standard InChI Key: AEWBNUBRTLENMH-RMFYOSLNSA-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: 869.11 | Molecular Weight (Monoisotopic): 868.5085 | AlogP: 6.85 | #Rotatable Bonds: 27 |
| 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: 7.82 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.07 | Np Likeness Score: 0.24 |
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):