| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1366178
Max Phase: Preclinical
Molecular Formula: C18H20N2O3S
Molecular Weight: 344.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
Standard InChI: InChI=1S/C18H20N2O3S/c21-17(14-24-13-15-5-2-1-3-6-15)19-8-10-20(11-9-19)18(22)16-7-4-12-23-16/h1-7,12H,8-11,13-14H2
Standard InChI Key: HLSAUKUKXCPRTI-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rorc Nuclear receptor ROR-gamma (89407 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TGR Thioredoxin glutathione reductase (28579 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: 344.44 | Molecular Weight (Monoisotopic): 344.1195 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):