NNC55-0396   Click here for help

GtoPdb Ligand ID: 4269

Synonyms: NNC 55-0396
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 58.22
Molecular weight 491.29
XLogP 5.82
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCC1(CCc2c(C1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2
Isomeric SMILES CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2
InChI InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
InChI Key VHHVPDKNKPNKHY-JDXGNMNLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate
Synonyms Click here for help
NNC 55-0396
Database Links Click here for help
CAS Registry No. 357400-14-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1551597
GtoPdb PubChem SID 178101086
PubChem CID 9957280
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