| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306070
Max Phase: Preclinical
Molecular Formula: C17H13N3O5S2
Molecular Weight: 403.44
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)sc2c1
Standard InChI: InChI=1S/C17H13N3O5S2/c1-25-10-6-7-12-13(8-10)26-17(18-12)19-15(21)9-20-16(22)11-4-2-3-5-14(11)27(20,23)24/h2-8H,9H2,1H3,(H,18,19,21)
Standard InChI Key: MAKCHBHCETVNLF-UHFFFAOYSA-N
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 |
|---|
Properties
| Molecular Weight: 403.44 | Molecular Weight (Monoisotopic): 403.0297 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -2.39 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):