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Compound Detail

CHEMBL4436289

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

Basic Information

ChEMBL ID CHEMBL4436289
Phase Preclinical
Structure Type MOL
InChI Key MTWLIXXIZPOBIW-SRGDDIJESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

698.2
MW (Da)
13.85
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.08
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 C46H83NO3
MW 698.17
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 0.36

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