Details of the Drug

General Information of Drug (ID: DMR7H2V)

Drug Name

PRX-08066

Synonyms

PRX-08066; 866206-54-4; PRX-08066 free base; UNII-82SK298EBU; PRX 08066; CHEMBL513994; 82SK298EBU; 5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile; SCHEMBL1604039; DTXSID60235710; IENZFHBNCRQMNP-UHFFFAOYSA-N; BCP14768; BDBM50249180; ZINC40403513; AKOS030526950; QC-5875; CS-0991; SB16508; 5-((4-(6-Chlorothieno(2,3-d)pyrimidine-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile; PRX 08066;PRX08066; NCGC00386238-02; AK548029; HY-15472; Benzonitrile, 5-((4-((6-chlorothieno(2,3-d)pyrimidi

Indication

Disease Entry	ICD 11	Status	REF
Pulmonary arterial hypertension	BB01.0	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.9

Topological Polar Surface Area (xlogp)

4.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H17ClFN5S
IUPAC Name: 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile
Canonical SMILES: C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N
InChI: InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKey: IENZFHBNCRQMNP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11502243
CAS Number: 866206-54-4
DrugBank ID: DB05607
TTD ID: D0W4XY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pulmonary arterial hypertension

ICD Disease Classification

BB01.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2B receptor (HTR2B)	DTT	HTR2B	2.08E-01	-0.05	-0.23

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Emerging treatments for pulmonary arterial hypertension. Expert Opin Emerg Drugs. 2006 Nov;11(4):609-19.
2	Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors. Naunyn Schmiedebergs Arch Pharmacol. 2004 Aug;370(2):114-23.
3	Some properties of 5-hydroxytryptamine receptors in the hindquarters of the rat. Br J Pharmacol. 1979 Sep;67(1):79-85.
4	Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19.
5	New Insights into the Mechanism of Action of Viloxazine: Serotonin and Norepinephrine Modulating Properties. J Exp Pharmacol. 2020 Aug 25;12:285-300.
6	Prediction of Efficacy of Vabicaserin, a 5-HT2C Agonist, for the Treatment of Schizophrenia Using a Quantitative Systems Pharmacology Model.CPT Pharmacometrics Syst Pharmacol.2014 Apr 23;3:e111.
7	Novel serotonin receptor 2 (5-HT2R) agonists and antagonists: a patent review (2004-2014).Expert Opin Ther Pat. 2016;26(1):89-106.