| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647177
Max Phase: Preclinical
Molecular Formula: C14H17N3O3S
Molecular Weight: 307.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nnc(CC2CCCC2)o1)c1ccccc1
Standard InChI: InChI=1S/C14H17N3O3S/c18-21(19,12-8-2-1-3-9-12)17-14-16-15-13(20-14)10-11-6-4-5-7-11/h1-3,8-9,11H,4-7,10H2,(H,16,17)
Standard InChI Key: HDFMNPJQJIJEOR-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial 207 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 307.38 | Molecular Weight (Monoisotopic): 307.0991 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.53 |
References
| 1. Kalliokoski T, Rummakko P, Rantanen M, Blaesse M, Augustin M, Ummenthala GR, Choudhary S, Venäläinen J.. (2020) Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors., 30 (8): [PMID:32113843] [10.1016/j.bmcl.2020.127060] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):