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]
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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
CAS Number: 109028-10-6
TTD ID: D0Q1ER

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.