NEFAZODONE

Search structure
Synonyms:
Status: Approved (1994)
Entry Type: Small molecule
Molecule Category: Parent
ATC: N06AX06
UNII: 59H4FCV1TF

Structure
InChI Key VRBKIVRKKCLPHA-UHFFFAOYSA-N
Smile CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChI
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32ClN5O2
Molecular Weight 470.02
AlogP 3.55
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 55.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Primary Target
5-HT2A receptor
NET
SERT
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 15-1500 - 1000 -
Enzyme Hydrolase
- 1037 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - 159 52 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - 200 137 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 12
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 4200-7000 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 71000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cocaine-Related Disorders 3 D019970 ClinicalTrials
Marijuana Abuse 2 D002189 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 83366-66-9
ChEBI 7494
ChEMBL CHEMBL623
DrugBank DB01149
DrugCentral 1890
EPA CompTox DTXSID2023357
FDA SRS 59H4FCV1TF
Human Metabolome Database HMDB0015280
Guide to Pharmacology 7247
KEGG C07256
PharmGKB PA450603
PubChem 4449
SureChEMBL SCHEMBL35089
ZINC ZINC000000538065
CONTENTS