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 MBAQWZPBZUGQNO-WJOKGBTCSA-N
Smiles CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccc(C)cc4
InChI
InChI=1S/C34H45N3O4S/c1-4-22-37(34(38)41-27-29-17-15-28(2)16-18-29)32-20-24-36(25-21-32)23-19-31(30-11-7-5-8-12-30)26-35(3)42(39,40)33-13-9-6-10-14-33/h5-18,31-32H,4,19-27H2,1-3H3/t31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H45N3O4S
Molecular Weight 591.8
AlogP 6.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 14.0
Polar Surface Area 78.53
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0
Assay Description Organism Bioactivity Reference
Antagonist activity at Homo sapiens (human) CCR5 receptor Homo sapiens 3.02 nM

Cross References

Resources Reference
ChEMBL CHEMBL311261
PubChem 44461275