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Compound Detail

CHEMBL4643754

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C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCOCC4)s3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643754
Phase Preclinical
Structure Type MOL
InChI Key XPTUNGFRXJHQJG-HXUWFJFHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
4.50
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O3S2
MW 486.66
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.43

Literature References

PubMed DOI Target Context # Activities
32502343 10.1021/acs.jmedchem.9b01929 CDK2/Cyclin A1 1
32502343 10.1021/acs.jmedchem.9b01929 CDK7/Cyclin H/MNAT1 1
32502343 10.1021/acs.jmedchem.9b01929 CDK9/cyclin T1 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 12/13 1

Data from ChEMBL 36 via Core Engine