ID: ALA4277786
Chembl Id: CHEMBL4277786
PubChem CID: 71661253
Max Phase: Preclinical
Molecular Formula: C10H14N6O
Molecular Weight: 234.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(Cn2cc(CCO)nn2)c(N)n1
Standard InChI: InChI=1S/C10H14N6O/c1-7-12-4-8(10(11)13-7)5-16-6-9(2-3-17)14-15-16/h4,6,17H,2-3,5H2,1H3,(H2,11,12,13)
Standard InChI Key: NOERNUYYYHTDDC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 234.26 | Molecular Weight (Monoisotopic): 234.1229 | AlogP: -0.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.97 | CX LogP: -0.45 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.44 |
| 1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ.. (2017) Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations., 8 (5): [PMID:30108823] [10.1039/C7MD00079K] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of University of Strathclyde (UK) compounds, [10.6019/CHEMBL4513139] |
| 3. Chan AHY, Fathoni I, Ho TCS, Saliba KJ, Leeper FJ.. (2022) Thiamine analogues as inhibitors of pyruvate dehydrogenase and discovery of a thiamine analogue with non-thiamine related antiplasmodial activity., 13 (7.0): [PMID:35919337] [10.1039/d2md00085g] |
| 4. Chan AHY, Ho TCS, Fathoni I, Pope R, Saliba KJ, Leeper FJ.. (2023) Inhibition of Thiamine Diphosphate-Dependent Enzymes by Triazole-Based Thiamine Analogues., 14 (5): [PMID:37197459] [10.1021/acsmedchemlett.3c00047] |
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