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| Ligand Name: 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB858 |
PubChem:
137653100
|
Synonym(s):
- chembl4094982
- bdbm50237011
show 1 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4094982 |
| Canonical SMILES: O1COc(c12)cc(cc2)CN(c3c(F)cnc(n3)C#N)CCOc4ccccc4 |
| Standard InChI: InChI=1S/C21H17FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10,12H,8-9,13-14H2 |
| Molecular Formula: C21H17FN4O3 |
Mol. Weight: 392.12848 |
logP: 3.30168 |
| HBD: 0 | HBA: 7 |
| #Rotatable Bonds: 7 | TPSA: 80.5 |