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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

630.8

Logarithm of the Partition Coefficient

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

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)

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)

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).