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

/static/temp/default.svg Search structure
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 VPWXRXQOVMSQRD-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56)cc1
InChI
InChI=1S/C29H25ClN10O2S/c30-19-6-11-23-24(12-13-31-25(23)18-19)34-29(43)39-16-14-38(15-17-39)28-36-26(32-20-4-2-1-3-5-20)35-27(37-28)33-21-7-9-22(10-8-21)40(41)42/h1-13,18H,14-17H2,(H,31,34,43)(H2,32,33,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25ClN10O2S
Molecular Weight 613.09
AlogP 8.2
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 172.04
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2296862
PubChem 73426706
CONTENTS