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ID: ALA2259694
Max Phase: Preclinical
Molecular Formula: C50H76N2O12
Molecular Weight: 897.16
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]1OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
Standard InChI: InChI=1S/C50H76N2O12/c1-7-55-39(53)31-37(41-43(57-33-35-25-19-17-20-26-35)45-47(59-41)63-49(3,4)61-45)51-29-23-15-13-11-9-10-12-14-16-24-30-52-38(32-40(54)56-8-2)42-44(58-34-36-27-21-18-22-28-36)46-48(60-42)64-50(5,6)62-46/h17-22,25-28,37-38,41-48,51-52H,7-16,23-24,29-34H2,1-6H3/t37?,38?,41-,42+,43+,44-,45-,46+,47-,48+
Standard InChI Key: OSDYWDMFDZZUEY-HBHIEZLPSA-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: 897.16 | Molecular Weight (Monoisotopic): 896.5398 | AlogP: 7.63 | #Rotatable Bonds: 29 |
| 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: 8.70 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: 0.23 |
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):