Details of the Drug

General Information of Drug (ID: DM1CNU5)

Drug Name
BN-81,644
Synonyms BN 81,644; BN81,644; BN-81644; BN81644; BN 81644
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 426.6
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H34N4
IUPAC Name
(3R)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
Canonical SMILES
CCCCC1(C2=C(C[C@@H](N1)C3=NC=C(N3)C4=CC=CC=C4)C5=CC=CC=C5N2)CCCC
InChI
InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m1/s1
InChIKey
FOBFICSYUINKAA-XMMPIXPASA-N
Cross-matching ID
PubChem CID
9802572
TTD ID
D01BWV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Somatostatin receptor type 3 (SSTR3) TTJX3UE SSR3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) 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
Somatostatin receptor type 3 (SSTR3) DTT SSTR3 2.40E-04 -0.09 -0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2070).
2 Identification of potent non-peptide somatostatin antagonists with sst(3) selectivity. J Med Chem. 2001 Aug 30;44(18):2990-3000.