| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306111
Max Phase: Preclinical
Molecular Formula: C16H9N3O2S2
Molecular Weight: 339.40
Associated Items:
Representations
Canonical SMILES: O=C1CN2C(=C1c1nc3ccccc3s1)NC(=O)c1sccc12
Standard InChI: InChI=1S/C16H9N3O2S2/c20-10-7-19-9-5-6-22-13(9)15(21)18-14(19)12(10)16-17-8-3-1-2-4-11(8)23-16/h1-6H,7H2,(H,18,21)
Standard InChI Key: CKDSLDUJLPBFRV-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: 339.40 | Molecular Weight (Monoisotopic): 339.0136 | AlogP: 2.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.63 | CX Basic pKa: 1.29 | CX LogP: 3.48 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.53 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):