N-(4-(4-(1-ALLYL-3-(4-NITROPHENYL)UREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)-N-METHYLBENZENESULFONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KQNUPFADRAPTBY-UHFFFAOYSA-N
Smiles CN(CC(CCN1CCC(CC1)N(CC=C)C(=O)Nc2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4
InChI
InChI=1S/C32H39N5O5S/c1-3-21-36(32(38)33-28-14-16-30(17-15-28)37(39)40)29-19-23-35(24-20-29)22-18-27(26-10-6-4-7-11-26)25-34(2)43(41,42)31-12-8-5-9-13-31/h3-17,27,29H,1,18-25H2,2H3,(H,33,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39N5O5S
Molecular Weight 605.75
AlogP 4.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 127.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 0.759 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.759 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282506
PubChem 76330829
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