ID: ALA2299082
Chembl Id: CHEMBL2299082
PubChem CID: 47087490
Max Phase: Preclinical
Molecular Formula: C19H15N5O2S
Molecular Weight: 377.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2nc1=O
Standard InChI: InChI=1S/C19H15N5O2S/c1-12-18(26)22-17-14-9-5-6-10-15(14)21-19(24(17)23-12)27-11-16(25)20-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,25)
Standard InChI Key: NXVWWQNIIOWBEI-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: 377.43 | Molecular Weight (Monoisotopic): 377.0946 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| 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: 0.86 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -2.24 |
| 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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