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Compound Detail

CHEMBL4449944

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CCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCCCCCC)[C@@H]1CC(=O)C[C@@H](C)N1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449944
Phase Preclinical
Structure Type MOL
InChI Key VQYRKYBOZZWHAB-CFUXBBKUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

696.2
MW (Da)
14.06
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
32
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H81NO3
MW 696.16
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 0.32

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