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Compound Detail

CHEMBL4075935

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COc1cc(OC)c(/C=C/C(=O)/C=C/c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075935
Phase Preclinical
Structure Type MOL
InChI Key KBCJZHULOXAEDL-HFEXRDJISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
7.03
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F3NO4
MW 521.54
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.62

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 1
28038323 10.1016/j.ejmech.2016.12.043 BT-549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 PC-3 1
28038323 10.1016/j.ejmech.2016.12.043 DU-145 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1

Data from ChEMBL 36 via Core Engine