ID: ALA2287359
Chembl Id: CHEMBL2287359
PubChem CID: 76331041
Max Phase: Preclinical
Molecular Formula: C20H26N4O2
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(C)ccc1C
Standard InChI: InChI=1S/C20H26N4O2/c1-7-24(8-2)20(26)18-17(21-14(5)15(6)22-18)19(25)23-16-11-12(3)9-10-13(16)4/h9-11H,7-8H2,1-6H3,(H,23,25)
Standard InChI Key: ONYKKGGWBPJBNI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 354.45 | Molecular Weight (Monoisotopic): 354.2056 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.89 | Np Likeness Score: -1.67 |
| 1. TSUDA T, TAMURA J, USDA H, ICHIMOTO I. (1992) Synthesis of Esters, Amides, N-Alkylamides and N, N-Dialkylamides of 2, 3-Dimethyl-5-(2, 5-disubstituted phenylaminocarbonyl)-6-pyrazinecarboxylic Acid and Their Phytotoxicity, 17 (4): [10.1584/jpestics.17.4_261] |
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