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Compound Detail

CHEMBL2089131

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CCC(C)O[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089131
Phase Preclinical
Structure Type MOL
InChI Key DYXPXIMMCYLCST-KJHGMOOCSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.69
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.80

Literature References

PubMed DOI Target Context # Activities
23084702 10.1016/j.ejmech.2012.07.050 A549 1
23084702 10.1016/j.ejmech.2012.07.050 HCT-116 1
23084702 10.1016/j.ejmech.2012.07.050 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine