| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1603429
Max Phase: Preclinical
Molecular Formula: C19H20N2O4S2
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
Standard InChI: InChI=1S/C19H20N2O4S2/c1-14-6-8-15(9-7-14)13-26-11-10-20-18(22)12-21-19(23)16-4-2-3-5-17(16)27(21,24)25/h2-9H,10-13H2,1H3,(H,20,22)
Standard InChI Key: OXMHMMXDCBZTQG-UHFFFAOYSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 404.51 | Molecular Weight (Monoisotopic): 404.0864 | AlogP: 2.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):