ID: ALA1232068
Chembl Id: CHEMBL1232068
Max Phase: Preclinical
Molecular Formula: C12H18N3O8P2S+
Molecular Weight: 426.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(O)n1
Standard InChI: InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
Standard InChI Key: FBFAORFKQFQJGN-UHFFFAOYSA-O
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 426.30 | Molecular Weight (Monoisotopic): 426.0284 | AlogP: 0.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 163.18 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.98 | CX Basic pKa: 0.41 | CX LogP: -3.32 | CX LogD: -6.68 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 0.15 |
| 1. 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] |
Source(1):
