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Compound Detail

CHEMBL2164386

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O=C(NCc1ccccc1Br)C1c2ccccc2C(=O)N1CCc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164386
Phase Preclinical
Structure Type MOL
InChI Key GSNJNJVRZJSKNQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
3.90
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrN3O2
MW 450.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.39

Pharmacokinetic Data

Parameter Value Units Species
CL 300.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.g-1 Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
22770500 10.1021/jm300623u Liver microsomes 2
22770500 10.1021/jm300623u Sodium channel protein type 9 subunit alpha 2
22770500 10.1021/jm300623u No relevant target 1
22770500 10.1021/jm300623u Voltage-gated inwardly rectifying potassium channel KCNH2 1
22770500 10.1021/jm300623u Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine