BRL 44408   Click here for help

GtoPdb Ligand ID: 525

Synonyms: BRL-44408 | BRL44408
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
References
1. Uhlén S, Porter AC, Neubig RR. (1994)
The novel alpha-2 adrenergic radioligand [3H]-MK912 is alpha-2C selective among human alpha-2A, alpha-2B and alpha-2C adrenoceptors.
J. Pharmacol. Exp. Ther., 271 (3): 1558-65. [PMID:7996470]
2. Young P, Berge J, Chapman H, Cawthorne MA. (1989)
Novel alpha 2-adrenoceptor antagonists show selectivity for alpha 2A- and alpha 2B-adrenoceptor subtypes.
Eur. J. Pharmacol., 168 (3): 381-6. [PMID:2573535]