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ID: ALA4579062
Max Phase: Preclinical
Molecular Formula: C20H17ClN6O4
Molecular Weight: 440.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)nn2c1
Standard InChI: InChI=1S/C20H17ClN6O4/c1-11(2)31-20(29)24-13-9-22-19-25-17(26-27(19)10-13)14-8-12(5-6-15(14)21)23-18(28)16-4-3-7-30-16/h3-11H,1-2H3,(H,23,28)(H,24,29)
Standard InChI Key: JFUZMWQUXZAOOE-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania donovani 89745 Activities
Trypanosoma brucei 78846 Activities
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Trypanosoma cruzi 99888 Activities
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NIH3T3 5395 Activities
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Peritoneal macrophage 1554 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 440.85 | Molecular Weight (Monoisotopic): 440.1000 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -2.21 |
References
| 1. Oukoloff K, Lucero B, Francisco KR, Brunden KR, Ballatore C.. (2019) 1,2,4-Triazolo[1,5-a]pyrimidines in drug design., 165 [PMID:30703745] [10.1016/j.ejmech.2019.01.027] |
Source
Source(1):