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Compound Detail

CHEMBL4535621

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O[C@@]1(c2ccccc2)C[C@@H](c2ccccc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535621
Phase Preclinical
Structure Type MOL
InChI Key WJBSEUFSYGHXNI-YFTHYISFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
8.17
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37NO3
MW 567.73
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness 0.16

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