Details of the Drug

General Information of Drug (ID: DMGHRY0)

Drug Name
SB 714786
Synonyms SB-714786; SB714786
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): 0 Molecular Weight (mw) 412.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H28N4O
IUPAC Name
2-methyl-5-[2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethoxy]quinoline
Canonical SMILES
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCN(CC3)CC4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C26H28N4O/c1-20-10-11-23-24(28-20)8-3-9-25(23)31-18-17-29-13-15-30(16-14-29)19-22-6-2-5-21-7-4-12-27-26(21)22/h2-12H,13-19H2,1H3
InChIKey
RMCSKUADBRROSI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10287730
CAS Number
584555-10-2
TTD ID
D03DET

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 Antagonist [2]
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Antagonist [2]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Antagonist [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
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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: 77).
2 Discovery of the first potent, selective 5-hydroxytryptamine1D receptor antagonist. J Med Chem. 2005 May 19;48(10):3478-80.