N1(4-CHLOROPHENYL)N3{4[2-HYDROXY-3(5-CARBETHOXY,6-METHYL-2-THIO-4(3NITRO-PHENYL)1,2,3,4-TETRAHYDROPYRIMIDINE-1-YL)PROPOXY]BENZYLIDENE}THIOUREA

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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 PHBOVRMZPUGIMB-MHDJOFBISA-N
Smiles CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\C=N\C(=S)Nc3ccc(Cl)cc3)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]
InChI
InChI=1S/C31H30ClN5O6S2/c1-3-42-29(39)27-19(2)36(31(45)35-28(27)21-5-4-6-24(15-21)37(40)41)17-25(38)18-43-26-13-7-20(8-14-26)16-33-30(44)34-23-11-9-22(32)10-12-23/h4-16,25,28,38H,3,17-18H2,1-2H3,(H,34,44)(H,35,45)/b33-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30ClN5O6S2
Molecular Weight 668.18
AlogP 7.67
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 205.42
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hoplobatrachus tigerinus
- - - - 4-25

Cross References

Resources Reference
ChEMBL CHEMBL2262566
PubChem 76326649
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