AJMALINE

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Synonyms
Status
Keyword(s): Approved;Human Neurotoxin ; Human Metabolites; Agrochemicals
Molecule Category Free-form
ATC C01BA05
UNII 1PON08459R

Structure

InChI Key CJDRUOGAGYHKKD-FUIWMBJSSA-N
Smiles CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChI
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17?,18-,19?,20?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26N2O2
Molecular Weight 326.44
AlogP 1.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 46.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 22.33-29.84
Enzyme Oxidoreductase
- - - - 12
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 34.58-91.52
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 34.58-91.52
Electrophorus electricus
- - - - 29.84
Equus caballus
- - - - 22.33
Trypanosoma cruzi
- - - - 12

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2105617
FDA SRS 1PON08459R
PubChem 6100671
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