Details of the Drug

General Information of Drug (ID: DM6MEX4)

Drug Name
CGS-12066B
Synonyms
CGS 12066B; UNII-5TB4SXQ7HG; CGS 12066B-parent; Cgs 12066; CGS12066; 5TB4SXQ7HG; 109028-09-3; 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline; CHEMBL27403; CGS-12066B; CHEBI:64055; CGS-12066A; CGS-12066; CGS-12066A maleate salt; Pyrrolo[1,2-a]quinoxaline, 4-(4-methyl-1-piperazinyl)-7-(trifluoromethyl)-; Pyrrolo(1,2-a)quinoxaline, 4-(4-methyl-1-piperazinyl)-7-(trifluoromethyl)-; NCGC00024701-01; Tocris-0638; 7-Trifluoromethyl-4-(4-methyl-1-piperazinyl)pyrrolo-[1,2-a]quinoxaline maleate salt
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 566.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 14
Chemical Identifiers
Formula
C25H25F3N4O8
IUPAC Name
(Z)-but-2-enedioic acid;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
Canonical SMILES
CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)C=CC(=C3)C(F)(F)F.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O
InChI
InChI=1S/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey
HTEVMLYDEWVIQE-SPIKMXEPSA-N
Cross-matching ID
PubChem CID
9915956
ChEBI ID
CHEMBL4531673
CAS Number
109028-10-6
TTD ID
D0Q1ER
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
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
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: 109).
2 Biochemical and pharmacological characterization of CGS 12066B, a selective serotonin-1B agonist. Eur J Pharmacol. 1987 Apr 7;136(1):1-9.