Details of the Drug

General Information of Drug (ID: DMLOAZB)

Drug Name

TAK-075

Synonyms

Calcium-sensing receptor antagonists (osteoporosis), Takeda

Indication

Disease Entry	ICD 11	Status	REF
Osteoporosis	FB83.0	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

630.8

Topological Polar Surface Area

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C36H46N4O4S
IUPAC Name: (5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;4-methylbenzenesulfonic acid
Canonical SMILES: CCC1=CC=C(C=C1)C(CC)(CC)NC(=O)C2=C3N[C@H](CC(N3N=C2C)(C)C)C4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C29H38N4O.C7H8O3S/c1-7-21-15-17-23(18-16-21)29(8-2,9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)22-13-11-10-12-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34);2-5H,1H3,(H,8,9,10)/t24-;/m1./s1
InChIKey: NDWLAPXXXCPRNP-GJFSDDNBSA-N

Cross-matching ID

PubChem CID: 135565722
CAS Number: 667931-33-1
TTD ID: D0F4MI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Osteoporosis

ICD Disease Classification

FB83.0

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)

MEA Detail

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. (Target id: 54).
2	Clinical pipeline report, company report or official report of Amgen (2009).
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800035616)
5	Antagonist for calcium-sensing receptor. JTT-305/MK-5442. Clin Calcium. 2011 Jan;21(1):89-93.
6	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.
7	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.
8	Mixed-effects modeling of the pharmacodynamic response to the calcimimetic agent R-568. Clin Pharmacol Ther. 1999 Jan;65(1):40-9.
9	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
10	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.
11	The Extracellular Calcium-Sensing Receptor (CASR) Regulates Gonadotropins-Induced Meiotic Maturation of Porcine Oocytes.Biol Reprod.2015 Dec;93(6):131.