ID: ALA2299083
Chembl Id: CHEMBL2299083
PubChem CID: 47087491
Max Phase: Preclinical
Molecular Formula: C24H17N5O2S
Molecular Weight: 439.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccccc1
Standard InChI: InChI=1S/C24H17N5O2S/c30-20(25-17-11-5-2-6-12-17)15-32-24-26-19-14-8-7-13-18(19)22-27-23(31)21(28-29(22)24)16-9-3-1-4-10-16/h1-14H,15H2,(H,25,30)
Standard InChI Key: JONDLNVSTVOSTR-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: 439.50 | Molecular Weight (Monoisotopic): 439.1103 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.64 | CX Basic pKa: 0.85 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -1.90 |
| 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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