| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3114830
Max Phase: Preclinical
Molecular Formula: C12H12ClN3O4S
Molecular Weight: 293.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O
Standard InChI: InChI=1S/C12H11N3O4S.ClH/c13-2-1-6-5-15-8-7(6)10(16)12-9(11(8)17)14-3-4-20(12,18)19;/h3-5,14-15H,1-2,13H2;1H
Standard InChI Key: YTSQNQPFUPGKNQ-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
NFF 353 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 293.30 | Molecular Weight (Monoisotopic): 293.0470 | AlogP: -0.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 122.12 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 8.87 | CX LogP: -2.06 | CX LogD: -3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 1.50 |
References
| 1. Pouwer RH, Deydier SM, Le PV, Schwartz BD, Franken NC, Davis RA, Coster MJ, Charman SA, Edstein MD, Skinner-Adams TS, Andrews KT, Jenkins ID, Quinn RJ.. (2014) Total synthesis of thiaplakortone a: derivatives as metabolically stable leads for the treatment of malaria., 5 (2): [PMID:24900794] [10.1021/ml400447v] |
Source
Source(1):