Details of the Drug

General Information of Drug (ID: DMJ37IX)

Drug Name
L-775606
Synonyms
L-775606; L-775,606; CHEMBL292779; 188400-51-3; 1-(3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl)-4-(2-(3-fluorophenyl)ethyl)piperazine; 3-[3-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole; ZUTQCPBDRJBADG-UHFFFAOYSA-N; 1-[3-(5-(1,2,4-Triazol-4-yl)-1H-indol-3-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]piperazine; 1-(3-[5-{1,2,4-triazol-4-yl}-1h-indol-3-yl]propyl)-4-(2-{3-fluorophenyl}ethyl)piperazine; AC1O52LD; GTPL114; L 775606; SCHEMBL7477108; BDBM50060437; L016148; 1H-Indole, 3-(3-(4-(2-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H29FN6
IUPAC Name
3-[3-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
Canonical SMILES
C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4)CCC5=CC(=CC=C5)F
InChI
InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
InChIKey
ZUTQCPBDRJBADG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6426760
CAS Number
188400-51-3
TTD ID
D02ZSO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Inhibitor [1]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Inhibitor [2]
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 1B receptor (HTR1B) DTT HTR1B 3.68E-03 0.16 0.92
5-HT 1D receptor (HTR1D) DTT HTR1D 4.57E-01 -0.02 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective, orally active 5-HT1D receptor agonists as potential antimigraine agents. J Med Chem. 1997 Oct 24;40(22):3501-3.
2 Designing selective, high affinity ligands of 5-HT1D receptor by covalent dimerization of 5-HT1F ligands derived from 4-fluoro-N-[3-(1-methyl-4-pip... J Med Chem. 2008 Jun 26;51(12):3609-16.