Details of the Drug

General Information of Drug (ID: DMBQ0PR)

Drug Name

(R)-2-(4-Isobutyl-phenyl)-propionamide

Synonyms

UNII-LMA883899Q; LMA883899Q; 121839-78-9; (R)-Ibuprofenamide; (-)-Ibuprofenamide; Ibuprofenamide, (R)-; (R)-2-(4-(Isobutylphenyl)propanamide; AC1LEPBR; SCHEMBL1883571; CHEMBL190950; Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-, (R)-; Benzeneacetamide,alpha-methyl-4-(2-methylpropyl)-,(alphaR)-; ZINC112491; Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-, (alphaR)-; ZB003774; (R)-alpha-Methyl-4-isobutylbenzeneacetamide; (2R)-2-[4-(2-methylpropyl)phenyl]propanamide; UNII-74M0104F2J component REUQKCDCQVNKLW-SNVBAGLBSA-

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

205.3

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H19NO
IUPAC Name: (2R)-2-[4-(2-methylpropyl)phenyl]propanamide
Canonical SMILES: C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)N
InChI: InChI=1S/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)/t10-/m1/s1
InChIKey: REUQKCDCQVNKLW-SNVBAGLBSA-N

Cross-matching ID

PubChem CID: 715794
CAS Number: 121839-78-9
TTD ID: D05OUY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 1 (CXCR1)	TTMWT8Z	CXCR1_HUMAN	Inhibitor	[1]
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Inhibitor	[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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-X-C chemokine receptor type 1 (CXCR1)	DTT	CXCR1	1.29E-01	0.12	0.32
C-X-C chemokine receptor type 1 (CXCR1)	DTT	CXCR1	1.66E-01	0.07	0.2
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	8.82E-01	-0.23	-0.21
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	1.34E-01	0.21	0.19

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors. J Med Chem. 2005 Jun 30;48(13):4312-31.