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Compound Detail

CHEMBL4104472

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O=C(Nc1ccc(CCN2CCOCC2)cc1)c1cccnc1NCc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104472
Phase Preclinical
Structure Type MOL
InChI Key SVJRREMHDNBDFZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.22
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O2
MW 417.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

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