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ID: ALA4846036
Max Phase: Preclinical
Molecular Formula: C16H16ClN5O4
Molecular Weight: 377.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H16ClN5O4/c17-8-3-1-7(2-4-8)11-10-14(18)19-6-20-15(10)22(21-11)16-13(25)12(24)9(5-23)26-16/h1-4,6,9,12-13,16,23-25H,5H2,(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
Standard InChI Key: YAPFRFCQPBAFBD-RVXWVPLUSA-N
Associated Targets(Human)
Cytochrome P450 380 Activities
UDP-glucuronosyltransferases (UGTs) 67 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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Leishmania infantum 5912 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: 377.79 | Molecular Weight (Monoisotopic): 377.0891 | AlogP: 0.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 3.84 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: 0.09 |
References
| 1. Bouton J, Ferreira de Almeida Fiuza L, Cardoso Santos C, Mazzarella MA, Soeiro MNC, Maes L, Karalic I, Caljon G, Van Calenbergh S.. (2021) Revisiting Pyrazolo[3,4-d]pyrimidine Nucleosides as Anti-Trypanosoma cruzi and Antileishmanial Agents., 64 (7.0): [PMID:33784107] [10.1021/acs.jmedchem.1c00135] |
Source
Source(1):