SNAP5089   Click here for help

GtoPdb Ligand ID: 498

Synonyms: (-)-SNAP-5089 | SNAP 5089
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 113.81
Molecular weight 608.3
XLogP 7.14
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
Isomeric SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(cc1)[N+](=O)[O-])C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
InChI InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41)/t33-/m1/s1
InChI Key FIIXCJGBCCCOQQ-MGBGTMOVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (4R)-5-[3-[4,4-di(phenyl)piperidin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Synonyms Click here for help
(-)-SNAP-5089 | SNAP 5089
Database Links Click here for help
BindingDB Ligand 50160149
CAS Registry No. 157066-76-7 (source: Scifinder)
GtoPdb PubChem SID 135651060
PubChem CID 5311437
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