METHYLERGONOVINE

Search structure
Synonyms:
Status: Approved (1946)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: W53L6FE61V

Structure
InChI Key UNBRKDKAWYKMIV-QWQRMKEZSA-N
Smile CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChI
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25N3O2
Molecular Weight 339.44
AlogP 1.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 68.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
21 - - 1 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 12

Indications

Mesh Heading Maximum Phase Reference
Hemorrhage; Uterine Inertia Phase 4 ClinicalTrials
Hemorrhage; Postpartum Hemorrhage; Uterine Inertia Early Phase 1 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 113-42-8
ChEBI 92607
ChEMBL CHEMBL1201356
DrugBank DB00353
DrugCentral 1764
EPA CompTox DTXSID1023283
FDA SRS W53L6FE61V
Human Metabolome Database HMDB0014497
Guide to Pharmacology 150
PDB H8D
PharmGKB PA450461
PubChem 8226
SureChEMBL SCHEMBL78176
ZINC ZINC000095619105
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