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Compound Detail

CHEMBL2005128

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CC1(c2nc3ccccc3[nH]2)CCC(C#N)C(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2005128
Phase Preclinical
Structure Type MOL
InChI Key XIMAWUNECBNVDK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.51
ALogP
3
HBA
1
HBD
61.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O
MW 269.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.18

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine