Details of the Drug

General Information of Drug (ID: DMWAEJ3)

Drug Name

GW803430

Synonyms

6-(4-Chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno[3,2-d]pyrimidin-4(3H)-one; 515141-51-2; GW 803430; GW-3430; UNII-4R0136W1PR; GW-803430; Thieno[3,2-d]pyrimidin-4(3H)-one, 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-; CHEMBL214957; GW-803,430; 4R0136W1PR; GW3430; 6-(4-Chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno(3,2-d)pyrimidin-4(3H)-one; 6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno[3,2-d]pyrimidin-4(3H)-one; Thieno(3,2-d)pyrimidin-4(3H)-one,; GW-803,430

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

482

Topological Polar Surface Area (xlogp)

5.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H24ClN3O3S
IUPAC Name: 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
Canonical SMILES: COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OCCN5CCCC5
InChI: InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9826520
CAS Number: 515141-51-2
TTD ID: D00AWM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Antagonist	[3]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 4033).
2	Novel approach for chemotype hopping based on annotated databases of chemically feasible fragments and a prospective case study: new melanin concen... J Med Chem. 2009 Apr 9;52(7):2076-89.
3	The discovery and optimization of pyrimidinone-containing MCH R1 antagonists. Bioorg Med Chem Lett. 2006 Sep 15;16(18):4723-7.
4	2011 Pipeline of Bristol-Myers Squibb.
5	Phase I clinical trial of AZD1979 for treating obesity. AstraZeneca plc
6	Novel MCH1 receptor antagonists: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):193-207.
7	Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods. Bioorg Med Chem Lett. 2003 Aug 18;13(16):2773-5.
8	Non-basic ligands for aminergic GPCRs: the discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists ... Bioorg Med Chem Lett. 2010 Jun 15;20(12):3708-12.
9	Emerging drugs for spinal cord injury. Expert Opin Emerg Drugs. 2008 Mar;13(1):63-80.
10	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
11	9-Dihydroerythromycin ethers as motilin agonists--developing structure-activity relationships for potency and safety. Bioorg Med Chem. 2010 Nov 1;18(21):7651-8.
12	Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
13	Towards selective phosphodiesterase 2A (PDE2A) inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2016 Aug;26(8):933-46.
14	The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.