(Z)-1-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)THYMINE

/static/temp/default.svg Search structure
Molecule Category Salt-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 KSLPIXXNHHZLGS-OLGQORCHSA-N
Smiles Cl.CC1=CN(C\C=C/CN)C(=O)NC1=O
InChI
InChI=1S/C9H13N3O2.ClH/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13;/h2-3,6H,4-5,10H2,1H3,(H,11,13,14);1H/b3-2-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14ClN3O2
Molecular Weight 231.68
AlogP -0.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.43
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 44000-93340 - - -
Human immunodeficiency virus 1
29000 - - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
41000 - - - -
Mus musculus
- 43000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261785
PubChem 76330246
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