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ID: ALA5204324
Max Phase: Preclinical
Molecular Formula: C16H17N5O4
Molecular Weight: 343.34
Associated Items:
Representations
Canonical SMILES: Cc1ncnc2c1c(-c1ncccn1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H17N5O4/c1-8-11-9(14-17-3-2-4-18-14)5-21(15(11)20-7-19-8)16-13(24)12(23)10(6-22)25-16/h2-5,7,10,12-13,16,22-24H,6H2,1H3/t10-,12-,13-,16-/m1/s1
Standard InChI Key: UCFZWVXMAHAGJA-XNIJJKJLSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Leishmania infantum 5912 Activities
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Peritoneal macrophage 1554 Activities
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Trypanosoma cruzi 99888 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 343.34 | Molecular Weight (Monoisotopic): 343.1281 | AlogP: -0.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 5.08 | CX LogP: -0.59 | CX LogD: -0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 0.38 |
References
| 1. Lin C, Karalic I, Matheeussen A, Feijens PB, Hulpia F, Maes L, Caljon G, Van Calenbergh S.. (2022) Exploration of 6-methyl-7-(Hetero)Aryl-7-Deazapurine ribonucleosides as antileishmanial agents., 237 [PMID:35533570] [10.1016/j.ejmech.2022.114367] |
Source
Source(1):