NEFAZODONE

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Synonyms
Status
Molecule Category Free-form
ATC N06AX06
UNII 59H4FCV1TF
EPA CompTox DTXSID2023357

Structure

InChI Key VRBKIVRKKCLPHA-UHFFFAOYSA-N
Smiles 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
Number of Rotational Bond 10.0
Polar Surface Area 55.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

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 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - 158.49 5.8-52 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - 200-360 137-570 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 12-61.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15 - - 12-61.5
Rattus norvegicus
- 31.97 - 7-52 -

Cross References

Resources Reference
ChEBI 7494
ChEMBL CHEMBL623
DrugBank DB01149
DrugCentral 1890
FDA SRS 59H4FCV1TF
Human Metabolome Database HMDB0015280
Guide to Pharmacology 7247
KEGG C07256
PharmGKB PA450603
PubChem 4449
SureChEMBL SCHEMBL35089
ZINC ZINC000000538065
CONTENTS