(1,6-DIOXO-5-PHENYL-12-PYRROLIDINO-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPIN-3-YLMETHYLSULFANYL)ACETIC ACID

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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 LVVVUDPVAZWPCX-UHFFFAOYSA-N
Smiles OC(=O)CSCC1=NC2=C(C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)C(=O)N1
InChI
InChI=1S/C24H29N5O4S/c30-19(31)15-34-14-18-25-22-20(23(32)26-18)21-17(27-11-6-7-12-27)10-4-5-13-28(21)24(33)29(22)16-8-2-1-3-9-16/h1-3,8-9,17,21H,4-7,10-15H2,(H,30,31)(H,25,26,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N5O4S
Molecular Weight 483.58
AlogP -0.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 130.85
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 51.2-97.71

Cross References

Resources Reference
ChEMBL CHEMBL2236551
PubChem 56935757
CONTENTS