5-[2,3-DICHLORO-4-(5-{1-[2-((R)-2-GUANIDINO-4-METHYL-1-OXO-PENTYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Synonyms
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 VNZHOIDQBPFEJU-OAQYLSRUSA-N
Smiles CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(=O)O)c(Cl)c3Cl
InChI
InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H37Cl2N7O6
Molecular Weight 662.56
AlogP 4.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 188.8
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 60 - - -

Cross References

Resources Reference
ChEMBL CHEMBL429852
PubChem 5288251
SureChEMBL SCHEMBL10068448
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