N-(4-CHLOROPHENYL)-6-METHYL-2-OXO-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE

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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 LHNQRNWTPRIZQB-UHFFFAOYSA-N
Smiles CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3ccc(Cl)cc3
InChI
InChI=1S/C16H14ClN3O2S/c1-9-13(15(21)19-11-6-4-10(17)5-7-11)14(20-16(22)18-9)12-3-2-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14ClN3O2S
Molecular Weight 347.82
AlogP 2.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 98.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human herpesvirus 1 strain KOS
- 59700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234746
PubChem 2860454
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