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Compound Detail

CHEMBL4061215

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COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccnc2NCc2ccncc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061215
Phase Preclinical
Structure Type MOL
InChI Key BTPVJLSHOBTGHC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
4.91
ALogP
8
HBA
1
HBD
95.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N4O5
MW 540.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.69

Literature References

PubMed DOI Target Context # Activities
28301155 10.1021/acs.jmedchem.6b01879 K562/A02 2
28301155 10.1021/acs.jmedchem.6b01879 K562 1
28301155 10.1021/acs.jmedchem.6b01879 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine