Details of the Drug

General Information of Drug (ID: DMJW4I5)

Drug Name
AKUAMMIGINE
Synonyms
akuammigine; 642-17-1; UNII-1E21YYE0UM; 1E21YYE0UM; CHEMBL122404; C21H24N2O3; AC1LOQX5; SCHEMBL563799; MolPort-039-052-713; CHEBI:141878; ZINC53174616; PDSP1_001665; BDBM50030622; 9078AF; AKOS032948886; Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-; 4H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-; methyl (3beta,19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
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) 352.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H24N2O3
IUPAC Name
methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Canonical SMILES
C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1
InChIKey
GRTOGORTSDXSFK-BMYCAMMWSA-N
Cross-matching ID
PubChem CID
1268096
ChEBI ID
CHEMBL122404
CAS Number
642-17-1
TTD ID
D03DMN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Alpha- and beta-adrenoceptors: from the gene to the clinic. 2. Structure-activity relationships and therapeutic applications. J Med Chem. 1995 Sep 15;38(19):3681-716.