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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

370.9

Logarithm of the Partition Coefficient (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

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)

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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)

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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.