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
ChEBI ID
CHEMBL292779
CAS Number
188400-51-3
TTD ID
D02ZSO
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.