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Compound Detail

CHEMBL1641781

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COc1cc2ncnc(NCCN3CCOCC3)c2cc1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641781
Phase Preclinical
Structure Type MOL
InChI Key KVOCSPLKNKVWFK-UHFFFAOYSA-N
Parent Compound CHEMBL1739092
Active Moiety CHEMBL1739092
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
1.39
ALogP
7
HBA
1
HBD
68.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23ClN4O3
MW 354.84
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.33

Literature References

PubMed DOI Target Context # Activities
21185195 10.1016/j.bmc.2010.11.057 Tyrosine-protein kinase JAK2 1
21185195 10.1016/j.bmc.2010.11.057 SK-OV-3 1
21185195 10.1016/j.bmc.2010.11.057 HeLa 1
21185195 10.1016/j.bmc.2010.11.057 HT-29 1

Data from ChEMBL 36 via Core Engine