Details of the Drug

General Information of Drug (ID: DMBC3DG)

Drug Name
A-80426
Synonyms A-80426; CHEMBL268258; SCHEMBL647243; ZINC3810797; BDBM50057128; AKOS030558130; NCGC00378605-01
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 349.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H27NO2
IUPAC Name
2-(1-benzofuran-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
Canonical SMILES
CN(CCC1=CC2=C(C=C1)C=CO2)C[C@@H]3CCCC4=C3C=CC=C4OC
InChI
InChI=1S/C23H27NO2/c1-24(13-11-17-9-10-18-12-14-26-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3/t19-/m0/s1
InChIKey
MHPMXTGKTXJIDI-IBGZPJMESA-N
Cross-matching ID
PubChem CID
9928332
ChEBI ID
CHEMBL268258
TTD ID
D0K9JP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Inhibitor [2]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 7.49E-01 -0.02 -0.06
5-HT 1A receptor (HTR1A) DTT HTR1A 3.45E-01 -0.02 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Dopamine D2 receptor (D2R) DTT DRD2 9.39E-01 -0.01 -0.05
Dopamine D2 receptor (D2R) DTT DRD2 9.91E-01 -0.02 -0.28
Dopamine D4 receptor (D4R) DTT DRD4 1.53E-01 0.03 0.1
Dopamine D4 receptor (D4R) DTT DRD4 7.13E-01 0.08 0.4
Serotonin transporter (SERT) DTT SLC6A4 7.90E-01 0.04 0.14
Serotonin transporter (SERT) DTT SLC6A4 4.98E-01 0.04 0.7
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
2 Discovery of a new series of centrally active tricyclic isoxazoles combining serotonin (5-HT) reuptake inhibition with alpha2-adrenoceptor blocking... J Med Chem. 2005 Mar 24;48(6):2054-71.
3 Structure-activity studies for a novel series of N-(arylethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-N-methylamine s possessing dual 5-HT upt... J Med Chem. 1997 Mar 28;40(7):1049-62.