ERGONOVINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: WH41D8433D

Structure
InChI Key WVVSZNPYNCNODU-XTQGRXLLSA-N
Smile C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChI
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N3O2
Molecular Weight 325.41
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 68.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1680 - 132 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 552 - 184 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 21 - 0.63 -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - 115500 -

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 60-79-7
ChEBI 4822
ChEMBL CHEMBL119443
DrugBank DB01253
DrugCentral 1042
EPA CompTox DTXSID8046323
FDA SRS WH41D8433D
Human Metabolome Database HMDB15383
Guide to Pharmacology 148
KEGG C07543
PharmGKB PA449487
PubChem 443884
SureChEMBL SCHEMBL78181
ZINC ZINC000053174604
CONTENTS