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]
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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: CHEBI:76
CAS Number: 1862-41-5
TTD ID: D0HO7I

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.