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Compound Detail

CHEMBL4514850

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O[C@@H]1C[C@@H](c2ccccc2)N2CCc3cc4c(cc3[C@@H]2C1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514850
Phase Preclinical
Structure Type MOL
InChI Key MGYZHKJROCYTOL-NJAFHUGGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.21
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO3
MW 323.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.82

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