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Compound Detail

CHEMBL199813

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COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C(N)=O)ccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199813
Phase Preclinical
Structure Type MOL
InChI Key VDJRYZDEBNXNTO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

623.7
MW (Da)
3.74
ALogP
11
HBA
3
HBD
168.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N9O4
MW 623.72
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.29

Literature References

PubMed DOI Target Context # Activities
16216497 10.1016/j.bmcl.2005.09.039 Tyrosine-protein kinase Lck 2
16216497 10.1016/j.bmcl.2005.09.039 Tyrosine-protein kinase Fyn 1
16216497 10.1016/j.bmcl.2005.09.039 Proto-oncogene tyrosine-protein kinase LCK 1

Data from ChEMBL 36 via Core Engine