| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2259690
Max Phase: Preclinical
Molecular Formula: C38H68N2O12
Molecular Weight: 744.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(NCCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
Standard InChI: InChI=1S/C38H68N2O12/c1-9-45-27(41)23-25(29-31(43-7)33-35(47-29)51-37(3,4)49-33)39-21-19-17-15-13-11-12-14-16-18-20-22-40-26(24-28(42)46-10-2)30-32(44-8)34-36(48-30)52-38(5,6)50-34/h25-26,29-36,39-40H,9-24H2,1-8H3/t25?,26?,29-,30+,31+,32-,33-,34+,35-,36+
Standard InChI Key: ZOCBTVDUOARQSQ-HIORKMJXSA-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: 744.96 | Molecular Weight (Monoisotopic): 744.4772 | AlogP: 4.49 | #Rotatable Bonds: 25 |
| 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: 9.67 | CX LogP: 5.26 | CX LogD: 1.35 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 0.39 |
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):