Details of the Drug

General Information of Drug (ID: DMM5PEV)

Drug Name
ANONAINE
Synonyms
Anonaine; (-)-Anonaine; Anonain; (-)-Annonaine; 1862-41-5; CHEBI:76; (7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline; CHEMBL401798; AC1L4NWO; AC1Q6ZR1; SCHEMBL15800856; CTK4D9192; DTXSID00171865; BDBM50202322; C09339; A15375; 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-; (R)-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline; 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-, (R)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 265.31
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H15NO2
IUPAC Name
(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Canonical SMILES
C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
InChI
InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
InChIKey
VZTUKBKUWSHDFM-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
160597
ChEBI ID
CHEMBL76
CAS Number
1862-41-5
TTD ID
D0HO7I
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Advances in development of dopaminergic aporphinoids. J Med Chem. 2007 Jan 25;50(2):171-81.
2 Effects of various isoquinoline alkaloids on in vitro 3H-dopamine uptake by rat striatal synaptosomes. J Nat Prod. 1995 Oct;58(10):1475-84.