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Compound Detail

CHEMBL3785979

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Cc1cccc(Nc2cc(Oc3c(C)cc(C#N)cc3C)nc(Nc3cccc(C#N)c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785979
Phase Preclinical
Structure Type MOL
InChI Key XLJSEHPHFIAOTP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
6.42
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N6O
MW 446.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.42

Literature References

PubMed DOI Target Context # Activities
26994843 10.1016/j.ejmech.2016.02.068 Unchecked 2
26994843 10.1016/j.ejmech.2016.02.068 MT4 1
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 2 1
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine