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Compound Detail

CHEMBL4062182

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COc1cc2c(cc1OC)C(c1ccco1)N(C(=O)c1cccnc1NCc1ccncc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062182
Phase Preclinical
Structure Type MOL
InChI Key COCWFZSMDJLGQK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.49
ALogP
7
HBA
1
HBD
89.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O4
MW 470.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.86

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