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Compound Detail

CHEMBL4447795

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COc1nnccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447795
Phase Preclinical
Structure Type MOL
InChI Key BVUAWCZQWVMUSB-RRGCWXNQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
3.51
ALogP
10
HBA
4
HBD
140.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N8O2
MW 532.69
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.83

Literature References

PubMed DOI Target Context # Activities
30704835 10.1016/j.bmc.2019.01.019 Protein kinase C theta type 2
30704835 10.1016/j.bmc.2019.01.019 Cytochrome P450 3A4 1
30704835 10.1016/j.bmc.2019.01.019 No relevant target 1

Data from ChEMBL 36 via Core Engine