Details of the Drug

General Information of Drug (ID: DMQ2KF8)

• Drug Name: (R)-3-(4-Isobutyl-phenyl)-butan-2-one
• Synonyms: 2-Butanone,3-[4-(2-methylpropyl)phenyl]-,(3R)-; SCHEMBL4471196; CHEMBL371421; ZINC13646153

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 204.31
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C14H20O
  IUPAC Name: (3R)-3-[4-(2-methylpropyl)phenyl]butan-2-one
  Canonical SMILES: C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)C
  InChI: InChI=1S/C14H20O/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
  InChIKey: VOYZJYGIHFRNAG-NSHDSACASA-N
• Cross-matching ID:
  PubChem CID: 9794254
  TTD ID: D0W1WQ

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]

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

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.