| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306060
Max Phase: Preclinical
Molecular Formula: C20H19FN4O3S2
Molecular Weight: 446.53
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
Standard InChI: InChI=1S/C20H19FN4O3S2/c21-16-4-6-17(7-5-16)24-9-11-25(12-10-24)30(27,28)18-3-1-2-15(14-18)19(26)23-20-22-8-13-29-20/h1-8,13-14H,9-12H2,(H,22,23,26)
Standard InChI Key: QTNSYUDKQFULMX-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: 446.53 | Molecular Weight (Monoisotopic): 446.0883 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 1.90 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -2.64 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):