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Compound Detail

CHEMBL4101777

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COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccc(Cl)c(Cl)c3)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101777
Phase Preclinical
Structure Type MOL
InChI Key FJGPMGJVMWPGNS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

528.4
MW (Da)
6.33
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23Cl2NO6
MW 528.39
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.15

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