General
Preferred name
BRL 54443
Synonyms
BRL 54443 maleate ()
BRL54443 ()
B173 ()
BRL-54443 ()
BRL 54443 ()
P&D ID
PD010549
CAS
57477-39-1
1197333-54-2
Tags
drug candidate
natural product
available
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Selective alpha2A antagonist (Tocris Bioactive Compound Library)
DESCRIPTION Potent 5-ht1E/F agonist (Tocriscreen Total)
DESCRIPTION BRL 54443 is a 5-HT1E and 5-HT1F receptor agonist with pKi of 8.7 and 9.25, respectively, with a weak binding affinity for 5-HT1A, 5-HT1B, 5-HT1D receptors. (BOC Sciences Bioactive Compounds)
DESCRIPTION Potent 5-HT1E/1F serotonin receptor agonist (LOPAC library)
Cell lines
0
Organisms
1
Compound Sets
17
BOC Sciences Bioactive Compounds
brl-54443-cas-57477-39-1-item-84-94798
Cayman Chemical Bioactives
21263
Concise Guide to Pharmacology 2017/18
3927
Concise Guide to Pharmacology 2019/20
3927
Concise Guide to Pharmacology 2021/22
3927
Concise Guide to Pharmacology 2023/24
3927
Drug Repurposing Hub
DrugMAP
DM3TWBU
DMN2XTQ
EU-OPENSCREEN Bioactive Compound Library
EOS101035
Guide to Pharmacology
3927
LOPAC library
MedChem Express Bioactive Compound Library
HY-13221
Novartis Chemogenetic Library (NIBR MoA Box)
Selleckchem Bioactive Compound Library
brl-54443
TargetMol Bioactive Compound Library
T2459
Tocris Bioactive Compound Library
1129
Tocriscreen Total
External IDs
29
Properties
(calculated by RDKit )
Molecular Weight
230.14
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
3
Aromatic Ring Count
2
cLogP
2.68
TPSA
39.26
Fraction CSP3
0.43
Chiral centers
0.0
Largest ring
6.0
QED
0.79
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Selectivity
5-HT1E/1F
Pathway
GPCR/G protein
Neuroscience
Neuronal Signaling
Target
5-HT1A
5-HT1B
5-HT1D
5-HT1E
5-HT1F
HTR1E, HTR1F
5-HT Receptor
Primary Target
5-ht1E Receptors
MOA
Agonist
HTR1E agonist
HTR1F agonist
serotonin receptor agonist
Member status
virtual
Source data