CONIVAPTAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C03XA02
UNII 0NJ98Y462X
EPA CompTox DTXSID80175220

Structure

InChI Key IKENVDNFQMCRTR-UHFFFAOYSA-N
Smiles Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChI
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26N4O2
Molecular Weight 498.59
AlogP 6.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 78.09
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 498.58
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 17.35
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 75
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- 3-11 - 0.36-44.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-11 - 0.36-0.43 -
Rattus norvegicus
- - - 0.48-44.4 -

Cross References

Resources Reference
ChEBI 681850
ChEMBL CHEMBL1755
DrugBank DB00872
DrugCentral 732
FDA SRS 0NJ98Y462X
Human Metabolome Database HMDB0015010
Guide to Pharmacology 2203
PharmGKB PA164742939
PubChem 151171
SureChEMBL SCHEMBL49815
ZINC ZINC000012503187
CONTENTS