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Compound Detail

CHEMBL4455647

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CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455647
Phase Preclinical
Structure Type MOL
InChI Key VVVWVXMGSDQGMQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
5.46
ALogP
7
HBA
3
HBD
94.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33F3N6O
MW 514.60
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.07

Literature References

PubMed DOI Target Context # Activities
30704835 10.1016/j.bmc.2019.01.019 Protein kinase C theta type 1
30704835 10.1016/j.bmc.2019.01.019 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine