azidopine   Click here for help

GtoPdb Ligand ID: 6980

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 106.09
Molecular weight 557.19
XLogP 6.03
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-])C
Isomeric SMILES CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-])C
InChI InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)
InChI Key SWMHKFTXBOJETC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
O3-[2-[(4-azidobenzoyl)amino]ethyl] O5-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Database Links Click here for help
CAS Registry No. 90523-31-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1993397
GtoPdb PubChem SID 178103559
PubChem CID 656406
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