(Z)-1-(4-AMINO-2-BUTENYL)CYTOSINE

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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 IMZOZNSCWYZBQA-UPHRSURJSA-N
Smiles NC\C=C/CN1C=CC(=NC1=O)N
InChI
InChI=1S/C8H12N4O/c9-4-1-2-5-12-6-3-7(10)11-8(12)13/h1-3,6H,4-5,9H2,(H2,10,11,13)/b2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N4O
Molecular Weight 180.21
AlogP -1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 84.71
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 53230-85170 - - -
Human immunodeficiency virus 1
96000 - - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
78000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261783
PubChem 53232468
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