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Compound Detail

CHEMBL170355

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COc1ccccc1-c1cc(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)c(C#N)c(N)n1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170355
Phase Preclinical
Structure Type MOL
InChI Key YYGDJLHYJQEMPU-UHFFFAOYSA-M
Parent Compound CHEMBL1205954
Active Moiety CHEMBL1205954
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.04
ALogP
7
HBA
4
HBD
158.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N4NaO5
MW 468.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.58

Literature References

PubMed DOI Target Context # Activities
12617920 10.1016/s0960-894x(02)01046-6 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
12617920 10.1016/s0960-894x(02)01046-6 A549 1

Data from ChEMBL 36 via Core Engine