Details of the Drug

General Information of Drug (ID: DM6CSRU)

Drug Name
A-131701
Synonyms
A-131701; CHEMBL40650; SCHEMBL7637490; BDBM50060965; 2-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione; 2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H24N4O3S
IUPAC Name
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
Canonical SMILES
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC=N6)NC4=O
InChI
InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
InChIKey
OLPQNRLJYOGSGV-WMLDXEAASA-N
Cross-matching ID
PubChem CID
10527469
TTD ID
D0L5TJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
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
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.