Details of the Drug

General Information of Drug (ID: DMJD1QF)

Drug Name

1-arylmethylpyrrolidin-2-yl ethanol amine

Synonyms

compound 26a [PMID: 16216508]

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)

433.6

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H31N3OS
IUPAC Name: 3-[[(2R)-2-[(1R)-2-[[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyrrolidin-1-yl]methyl]benzonitrile
Canonical SMILES: CC(C)(CC1=CC2=CC=CC=C2S1)NC[C@H]([C@H]3CCCN3CC4=CC(=CC=C4)C#N)O
InChI: InChI=1S/C26H31N3OS/c1-26(2,15-22-14-21-9-3-4-11-25(21)31-22)28-17-24(30)23-10-6-12-29(23)18-20-8-5-7-19(13-20)16-27/h3-5,7-9,11,13-14,23-24,28,30H,6,10,12,15,17-18H2,1-2H3/t23-,24-/m1/s1
InChIKey: HCLQARMRCPEALF-DNQXCXABSA-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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of novel 1-arylmethyl pyrrolidin-2-yl ethanol amines as calcium-sensing receptor antagonists. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5478-82.