| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306095
Max Phase: Preclinical
Molecular Formula: C12H16N4O2S
Molecular Weight: 280.35
Associated Items:
Representations
Canonical SMILES: CCN(c1ccccc1C)S(=O)(=O)c1cn(C)nn1
Standard InChI: InChI=1S/C12H16N4O2S/c1-4-16(11-8-6-5-7-10(11)2)19(17,18)12-9-15(3)14-13-12/h5-9H,4H2,1-3H3
Standard InChI Key: AWLFCMCLNQEOGD-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: 280.35 | Molecular Weight (Monoisotopic): 280.0994 | AlogP: 1.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -2.07 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):