N-(7-CHLOROQUINOLIN-4-YL)-4-(4-((4-HYDROXYPHENYL)AMINO)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE

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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 YNPMZALNNAVHAN-UHFFFAOYSA-N
Smiles Oc1ccc(Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56)cc1
InChI
InChI=1S/C29H25ClN10O3S/c30-18-1-10-23-24(11-12-31-25(23)17-18)34-29(44)39-15-13-38(14-16-39)28-36-26(32-19-2-6-21(7-3-19)40(42)43)35-27(37-28)33-20-4-8-22(41)9-5-20/h1-12,17,41H,13-16H2,(H,31,34,44)(H2,32,33,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25ClN10O3S
Molecular Weight 629.09
AlogP 7.96
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 192.27
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2296865
PubChem 76313158
CONTENTS