Details of the Drug

General Information of Drug (ID: DMR7UBZ)

Drug Name
PMID15686947C(S)-3h
Synonyms 2-benzylpyrridine-substituted aryloxypropanol analogue; GTPL712; ZINC14192237
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.9
Topological Polar Surface Area (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H23ClN2O2
IUPAC Name
2-[(2R)-3-[(2S)-2-benzylpyrrolidin-1-yl]-2-hydroxypropoxy]-6-chlorobenzonitrile
Canonical SMILES
C1C[C@H](N(C1)C[C@H](COC2=C(C(=CC=C2)Cl)C#N)O)CC3=CC=CC=C3
InChI
InChI=1S/C21H23ClN2O2/c22-20-9-4-10-21(19(20)13-23)26-15-18(25)14-24-11-5-8-17(24)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,17-18,25H,5,8,11-12,14-15H2/t17-,18+/m0/s1
InChIKey
HSTMYWDURDPUMY-ZWKOTPCHSA-N
Cross-matching ID
PubChem CID
11710462
TTD ID
D0R7SM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular calcium-sensing receptor (CASR) TTBUYHA CASR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Extracellular calcium-sensing receptor (CASR) DTT CASR 5.81E-02 -0.03 -0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and structure-activity relationships of 2-benzylpyrrolidine-substituted aryloxypropanols as calcium-sensing receptor antagonists. Bioorg Med Chem Lett. 2005 Feb 15;15(4):1225-8.
2 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: 712).
3 Clinical pipeline report, company report or official report of Amgen (2009).
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800035616)
6 Antagonist for calcium-sensing receptor. JTT-305/MK-5442. Clin Calcium. 2011 Jan;21(1):89-93.
7 ATF936, a novel oral calcilytic, increases bone mineral density in rats and transiently releases parathyroid hormone in humans. Bone. 2011 Aug;49(2):233-41.
8 AXT914 a novel, orally-active parathyroid hormone-releasing drug in two early studies of healthy volunteers and postmenopausal women. Bone. 2014 Jul;64:204-10.
9 Mixed-effects modeling of the pharmacodynamic response to the calcimimetic agent R-568. Clin Pharmacol Ther. 1999 Jan;65(1):40-9.
10 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
11 Calcium-sensing receptor antagonist (calcilytic) NPS 2143 specifically blocks the increased secretion of endogenous Abeta42 prompted by exogenous fibrillary or soluble Abeta25-35 in human cortical astrocytes and neurons-therapeutic relevance to Alzheimer's disease. Biochim Biophys Acta. 2013 Oct;1832(10):1634-52.
12 The Extracellular Calcium-Sensing Receptor (CASR) Regulates Gonadotropins-Induced Meiotic Maturation of Porcine Oocytes.Biol Reprod.2015 Dec;93(6):131.