SNAP-7941   Click here for help

GtoPdb Ligand ID: 1313

Synonyms: SNAP7941
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 14
Topological polar surface area 129.31
Molecular weight 613.27
XLogP 3.4
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)C)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)C)c1ccc(c(c1)F)F
InChI InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1
InChI Key FWMHZWMPUWAUPL-NDEPHWFRSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
methyl (6S)-1-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-3,6-dihydropyrimidine-5-carboxylate
Synonyms Click here for help
SNAP7941
Database Links Click here for help
CAS Registry No. 387825-78-7 (source: Scifinder)
ChEMBL Ligand CHEMBL185271
GtoPdb PubChem SID 135651061
PubChem CID 11520239
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Wikipedia SNAP-7941