Details of the Drug

General Information of Drug (ID: DMNOSWU)

Drug Name
Anisodine
Synonyms anisodine; 52646-92-1; SCHEMBL474045; AC1N31M8; 2,3-Dihydroxy-2-phenylpropanoic acid 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7alpha-yl ester
Indication
Disease Entry ICD 11 Status REF
Central and peripheral nervous disease 8A04-8E7Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21NO5
IUPAC Name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate
Canonical SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O
InChI
InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1
InChIKey
JEJREKXHLFEVHN-QDXGGTILSA-N
Cross-matching ID
PubChem CID
11616712
CAS Number
52646-92-1
TTD ID
D05ZJG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-1 (ADRB1) TTR6W5O ADRB1_HUMAN Modulator [2]
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.