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Compound Detail

CHEMBL4444225

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C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444225
Phase Preclinical
Structure Type MOL
InChI Key XMZOQWHICFQDJR-DXPJPUQTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

699.5
MW (Da)
9.57
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H25F12NO3
MW 699.53
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness 0.02

Literature References

PubMed DOI Target Context # Activities
27077446 10.1021/acs.jmedchem.6b00484 MDA-MB-231 1
27077446 10.1021/acs.jmedchem.6b00484 HeLa 1
27077446 10.1021/acs.jmedchem.6b00484 K562 1
27077446 10.1021/acs.jmedchem.6b00484 PC-3 1
27077446 10.1021/acs.jmedchem.6b00484 DU-145 1
27077446 10.1021/acs.jmedchem.6b00484 MCF7 1
27077446 10.1021/acs.jmedchem.6b00484 RWPE-1 1

Data from ChEMBL 36 via Core Engine