| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475750
Max Phase: Preclinical
Molecular Formula: C12H17N5O3
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1
Standard InChI Key: GSPTUGDLYPMLCQ-SFYZADRCSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 279.30 | Molecular Weight (Monoisotopic): 279.1331 | AlogP: -1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.09 | CX Basic pKa: 7.39 | CX LogP: -2.00 | CX LogD: -2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: 0.10 |
References
| 1. Clinch K, Evans GB, Fröhlich RF, Furneaux RH, Kelly PM, Legentil L, Murkin AS, Li L, Schramm VL, Tyler PC, Woolhouse AD.. (2009) Third-generation immucillins: syntheses and bioactivities of acyclic immucillin inhibitors of human purine nucleoside phosphorylase., 52 (4): [PMID:19170524] [10.1021/jm801421q] |
| 2. Evans GB, Schramm VL, Tyler PC.. (2018) The transition to magic bullets - transition state analogue drug design., 9 (12): [PMID:30627387] [10.1039/C8MD00372F] |
| 3. Cheviet T, Lefebvre-Tournier I, Wein S, Peyrottes S.. (2019) Plasmodium Purine Metabolism and Its Inhibition by Nucleoside and Nucleotide Analogues., 62 (18): [PMID:30964283] [10.1021/acs.jmedchem.9b00182] |
Source
Source(1):