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
TTD ID
D0K9JP

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.