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Compound Detail

CHEMBL4076789

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CCCCC1(c2cc(OC)c(OC)c(OC)c2)CC(c2ccc(Cl)cc2)=NO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076789
Phase Preclinical
Structure Type MOL
InChI Key SOUJHCXFVGJHTK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
5.58
ALogP
5
HBA
0
HBD
49.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClNO4
MW 403.91
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.03

Literature References

PubMed DOI Target Context # Activities
28803799 10.1016/j.bmc.2017.07.048 PC-3 1
28803799 10.1016/j.bmc.2017.07.048 HeLa 1

Data from ChEMBL 36 via Core Engine