(R)-2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE

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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 SSSXBBASYYVGCI-HSZRJFAPSA-N
Smiles NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3cc(n[nH]3)c4cccc(Cl)c4Cl
InChI
InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33Cl2N7O2
Molecular Weight 534.48
AlogP 3.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 139.99
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL106187
PDB FRB
PubChem 447945
CONTENTS