chroman 28   Click here for help

GtoPdb Ligand ID: 664

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 10
Topological polar surface area 96.12
Molecular weight 583.25
XLogP 5.77
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)cccc2)NC1CCOc2c1ccc(c2)CN1CCCCC1
Isomeric SMILES O=C(C[C@H](c1ccccc1)NS(=O)(=O)c1ccc2c(c1)cccc2)N[C@@H]1CCOc2c1ccc(c2)CN1CCCCC1
InChI InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
InChI Key IQPWKAIEQBOLPJ-ROJLCIKYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-3-(naphthalen-2-ylsulfonylamino)-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)chroman-4-yl]propanamide
Database Links Click here for help
BindingDB Ligand 50203200
ChEBI CHEBI:467025
ChEMBL Ligand CHEMBL415848
GtoPdb PubChem SID 135650091
PubChem CID 16108961
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