[3H]SNAP-7941   Click here for help

GtoPdb Ligand ID: 1318

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 129.31
Molecular weight 627.29
XLogP 3.65
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COCC1=C(C(=O)OC)C(N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)CC)c1ccc(c(c1)F)F
Isomeric SMILES COCC1=C(C(=O)OC)[C@@H](N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)CC)c1ccc(c(c1)F)F
InChI InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1
InChI Key PTSDBXLVMLZQHY-LJAQVGFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-3,6-dihydropyrimidine-5-carboxylate
Database Links Click here for help
GtoPdb PubChem SID 135651206
PubChem CID 10121975
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