ID: ALA2299091
Chembl Id: CHEMBL2299091
PubChem CID: 47087496
Max Phase: Preclinical
Molecular Formula: C26H18F3N5O3S
Molecular Weight: 537.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nc4ccccc4c3nc2=O)cc1
Standard InChI: InChI=1S/C26H18F3N5O3S/c1-37-16-12-10-15(11-13-16)22-24(36)32-23-17-6-2-4-8-19(17)31-25(34(23)33-22)38-14-21(35)30-20-9-5-3-7-18(20)26(27,28)29/h2-13H,14H2,1H3,(H,30,35)
Standard InChI Key: BYYXROXNKZOHIL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 537.52 | Molecular Weight (Monoisotopic): 537.1082 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 0.86 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -1.91 |
| 1. Kovalenko SI, Nosulenko IS, Voskoboynik AY, Berest GG, Antipenko LN, Antipenko AN, Katsev AM. (2013) Novel N-aryl(alkaryl)-2-[(3-R-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazoline-6-yl)thio]acetamides: synthesis, cytotoxicity, anticancer activity, COMPARE analysis and docking, 22 (6): [10.1007/s00044-012-0257-x] |
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