ID: ALA255138
Chembl Id: CHEMBL255138
PubChem CID: 44455318
Max Phase: Preclinical
Molecular Formula: C14H18N4O2S
Molecular Weight: 306.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ncc(Cc2csc(CCO)c2C)c(N)n1
Standard InChI: InChI=1S/C14H18N4O2S/c1-8-11(7-21-12(8)3-4-19)5-10-6-16-14(17-9(2)20)18-13(10)15/h6-7,19H,3-5H2,1-2H3,(H3,15,16,17,18,20)
Standard InChI Key: ICBBIEGXLGPMJC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 306.39 | Molecular Weight (Monoisotopic): 306.1150 | AlogP: 1.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.08 | CX Basic pKa: 4.41 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.68 |
| 1. Thomas AA, De Meese J, Le Huerou Y, Boyd SA, Romoff TT, Gonzales SS, Gunawardana I, Kaplan T, Sullivan F, Condroski K, Lyssikatos JP, Aicher TD, Ballard J, Bernat B, DeWolf W, Han M, Lemieux C, Smith D, Weiler S, Wright SK, Vigers G, Brandhuber B.. (2008) Non-charged thiamine analogs as inhibitors of enzyme transketolase., 18 (2): [PMID:18182286] [10.1016/j.bmcl.2007.11.098] |
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