SSR240612   Click here for help

GtoPdb Ligand ID: 662

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 134.89
Molecular weight 756.36
XLogP 6.39
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)ccc(c2)S(=O)(=O)NC(c1ccc2c(c1)OCO2)CC(=O)NC(C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1C(C)CCCC1C
Isomeric SMILES COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](c1ccc2c(c1)OCO2)CC(=O)N[C@@H](C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1[C@H](C)CCC[C@@H]1C
InChI InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1
InChI Key QGWIQIAWOCJRPI-WSCVWKGISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
Database Links Click here for help
CAS Registry No. 465539-70-2 (source: Scifinder)
ChEMBL Ligand CHEMBL2021721
GtoPdb PubChem SID 135651088
PubChem CID 9853583
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