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ID: ALA5199275
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O4
Molecular Weight: 376.80
Associated Items:
Representations
Canonical SMILES: Cc1ncnc2c1c(-c1ccc(Cl)cn1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H17ClN4O4/c1-8-13-10(11-3-2-9(18)4-19-11)5-22(16(13)21-7-20-8)17-15(25)14(24)12(6-23)26-17/h2-5,7,12,14-15,17,23-25H,6H2,1H3/t12-,14-,15-,17-/m1/s1
Standard InChI Key: XKSUVYNFDGJATE-DNNBLBMLSA-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: 376.80 | Molecular Weight (Monoisotopic): 376.0938 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 5.25 | CX LogP: 0.51 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: 0.12 |
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):