BRL 44408   Click here for help

GtoPdb Ligand ID: 525

Synonyms: BRL-44408 | BRL44408
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 27.63
Molecular weight 215.14
XLogP 1.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1N(CC2=NCCN2)Cc2c1cccc2
Isomeric SMILES CC1N(CC2=NCCN2)Cc2c1cccc2
InChI InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
InChI Key SGOFAUSEYBZKDQ-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α2A-adrenoceptor Hs Antagonist Antagonist 8.2 – 8.8 pKi - 1-2
pKi 8.2 – 8.8 [1-2]
α2C-adrenoceptor Hs Antagonist Antagonist 6.8 pKi - 1
pKi 6.8 [1]
α2B-adrenoceptor Hs Antagonist Antagonist 6.2 pKi - 1
pKi 6.2 [1]