| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1354961
Max Phase: Preclinical
Molecular Formula: C11H9N7O2S2
Molecular Weight: 335.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(/N=N\c2nc3c(S)ncnc3[nH]2)cc1
Standard InChI: InChI=1S/C11H9N7O2S2/c12-22(19,20)7-3-1-6(2-4-7)17-18-11-15-8-9(16-11)13-5-14-10(8)21/h1-5H,(H2,12,19,20)(H2,13,14,15,16,21)/b18-17-
Standard InChI Key: KECAPWAPGSULDL-ZCXUNETKSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HBB Tbio Hemoglobin beta chain (329 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 335.37 | Molecular Weight (Monoisotopic): 335.0259 | AlogP: 1.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 139.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):