| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473929
Max Phase: Preclinical
Molecular Formula: C12H16N4O3S
Molecular Weight: 296.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5'-Methylthio-Immh
Synonyms from Alternative Forms(1):
Canonical SMILES: CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1
Standard InChI Key: CEGIKIXYDFDYDN-RXDXJJGDSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
S-methyl-5'-thioinosine phosphorylase 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Purine nucleoside phosphorylase 3 Activities
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Plasmodium falciparum 966862 Activities
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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: 296.35 | Molecular Weight (Monoisotopic): 296.0943 | AlogP: -0.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 8.20 | CX LogP: -1.34 | CX LogD: -2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.47 |
References
| 1. Murkin AS, Clinch K, Mason JM, Tyler PC, Schramm VL.. (2008) Immucillins in custom catalytic-site cavities., 18 (22): [PMID:18778937] [10.1016/j.bmcl.2008.08.047] |
| 2. (2016) Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, |
| 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(2):