nefazodone

Ligand id: 7247

Name: nefazodone

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 39.26
Molecular weight 469.22
XLogP 5.03
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Carlier PR, Lo MM, Lo PC, Richelson E, Tatsumi M, Reynolds IJ, Sharma TA. (1998)
Synthesis of a potent wide-spectrum serotonin-, norepinephrine-, dopamine-reuptake inhibitor (SNDRI) and a species-selective dopamine-reuptake inhibitor based on the gamma-amino alcohol functional group.
Bioorg. Med. Chem. Lett.8 (5): 487-92. [PMID:9871604]
2. Orr ST, Ripp SL, Ballard TE, Henderson JL, Scott DO, Obach RS, Sun H, Kalgutkar AS. (2012)
Mechanism-based inactivation (MBI) of cytochrome P450 enzymes: structure-activity relationships and discovery strategies to mitigate drug-drug interaction risks.
J. Med. Chem.55 (11): 4896-933. [PMID:22409598]
3. Seo HJ, Park EJ, Kim MJ, Kang SY, Lee SH, Kim HJ, Lee KN, Jung ME, Lee M, Kim MS et al.. (2011)
Design and synthesis of novel arylpiperazine derivatives containing the imidazole core targeting 5-HT(2A) receptor and 5-HT transporter.
J. Med. Chem.54 (18): 6305-18. [PMID:21823597]
4. von Moltke LL, Greenblatt DJ, Granda BW, Grassi JM, Schmider J, Harmatz JS, Shader RI. (1999)
Nefazodone, meta-chlorophenylpiperazine, and their metabolites in vitro: cytochromes mediating transformation, and P450-3A4 inhibitory actions.
Psychopharmacology (Berl.)145 (1): 113-22. [PMID:10445380]