Details of the Drug

General Information of Drug (ID: DMVL57U)

• Drug Name: US9388139, 12
• Synonyms: SCHEMBL12493454; CHEMBL3899621; BDBM236643; US9388139, 12
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 391.3
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H20Cl2N2O2
  IUPAC Name: 4-[5-tert-butyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
  Canonical SMILES: CC(C)(C)C1=NN(C(C1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
  InChI: InChI=1S/C20H20Cl2N2O2/c1-20(2,3)18-11-17(15-9-6-13(21)10-16(15)22)24(23-18)14-7-4-12(5-8-14)19(25)26/h4-10,17H,11H2,1-3H3,(H,25,26)
  InChIKey: DIZHQHRVPINGBC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 60194756
  TTD ID: D0SG9Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 3B (PDE3B)	TTN34SQ	PDE3B_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 3B (PDE3B)	DTT	PDE3B	9.09E-01	0.1	0.35

References

• [1] Derivatives of celeboxib, use thereof and preparation thereof. US9388139.