ID: ALA402065
Chembl Id: CHEMBL402065
PubChem CID: 44453632
Max Phase: Preclinical
Molecular Formula: C20H19N2O4S+
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CCO)sc[n+]1Cc1ccc(C(=O)c2ccccc2C(=O)O)nc1
Standard InChI: InChI=1S/C20H18N2O4S/c1-13-18(8-9-23)27-12-22(13)11-14-6-7-17(21-10-14)19(24)15-4-2-3-5-16(15)20(25)26/h2-7,10,12,23H,8-9,11H2,1H3/p+1
Standard InChI Key: YCAKNQVIQPUHBT-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: 383.45 | Molecular Weight (Monoisotopic): 383.1060 | AlogP: 2.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.37 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.23 | CX Basic pKa: 1.88 | CX LogP: -1.18 | CX LogD: -1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.29 |
| 1. Thomas AA, Le Huerou Y, De Meese J, Gunawardana I, Kaplan T, Romoff TT, Gonzales SS, Condroski K, Boyd SA, Ballard J, Bernat B, DeWolf W, Han M, Lee P, Lemieux C, Pedersen R, Pheneger J, Poch G, Smith D, Sullivan F, Weiler S, Wright SK, Lin J, Brandhuber B, Vigers G.. (2008) Synthesis, in vitro and in vivo activity of thiamine antagonist transketolase inhibitors., 18 (6): [PMID:18267359] [10.1016/j.bmcl.2007.11.101] |
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