| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5308329
Chembl Id: CHEMBL5308329
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)cs1
Standard InChI: InChI=1S/C17H15N3O3S/c1-22-14-7-2-3-8-15(14)23-10-16(21)20-17-19-13(11-24-17)12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H,19,20,21)
Standard InChI Key: MDVQGLAXZZKEQC-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HepG2 (196354 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 1.15 | CX LogP: 3.11 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.97 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):