| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306072
Max Phase: Preclinical
Molecular Formula: C16H16N6OS
Molecular Weight: 340.41
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1nnc2c(-c3nc4ccccc4s3)c(N)[nH]n2c1=O
Standard InChI: InChI=1S/C16H16N6OS/c1-16(2,3)11-15(23)22-13(20-19-11)10(12(17)21-22)14-18-8-6-4-5-7-9(8)24-14/h4-7,21H,17H2,1-3H3
Standard InChI Key: NOFZMSZHHDPLQD-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: 340.41 | Molecular Weight (Monoisotopic): 340.1106 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.82 | CX Basic pKa: 1.25 | CX LogP: 2.79 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.65 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):