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Compound Detail

CHEMBL3321842

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O=C(c1cncnc1Nc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321842
Phase Preclinical
Structure Type MOL
InChI Key ARUGDILDLHZHOM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
5.12
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2N4O
MW 399.28
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.90

Literature References

PubMed DOI Target Context # Activities
25082126 10.1016/j.bmcl.2014.07.026 G-protein coupled bile acid receptor 1 1

Data from ChEMBL 36 via Core Engine