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Compound Detail

CHEMBL275566

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COc1cc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275566
Phase Preclinical
Structure Type MOL
InChI Key IHILVVZRHFLSFF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.3
MW (Da)
4.32
ALogP
7
HBA
0
HBD
64.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN5O2
MW 454.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.11

Literature References

PubMed DOI Target Context # Activities
2836588 10.1021/jm00401a010 Mus musculus 2
2836588 10.1021/jm00401a010 GABA-A receptor; anion channel 1
2836588 10.1021/jm00401a010 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine