Details of the Drug

General Information of Drug (ID: DMJ3DOI)

• Drug Name: PD-171729
• Synonyms: PD-171729; UNII-4U96TT078E; CHEMBL290762; 4U96TT078E; PD 171729; SCHEMBL16606731; BDBM50071234; AKOS032947015; Pyrazolo(1,5-a)pyrimidin-7-amine, N-butyl-3-(2,4-dichlorophenyl)-N-ethyl-2,5-dimethyl-; 202579-59-7

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 391.3
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H24Cl2N4
  IUPAC Name: N-butyl-3-(2,4-dichlorophenyl)-N-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
  Canonical SMILES: CCCCN(CC)C1=CC(=NC2=C(C(=NN12)C)C3=C(C=C(C=C3)Cl)Cl)C
  InChI: InChI=1S/C20H24Cl2N4/c1-5-7-10-25(6-2)18-11-13(3)23-20-19(14(4)24-26(18)20)16-9-8-15(21)12-17(16)22/h8-9,11-12H,5-7,10H2,1-4H3
  InChIKey: DVFPSRARRBNMBH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9800614
  CAS Number: 202579-59-7
  TTD ID: D0C0AS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 1 (CRHR1)	TT7EFHR	CRFR1_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
Corticotropin-releasing factor receptor 1 (CRHR1)	DTT	CRHR1	7.70E-01	-0.02	-0.1

References

• [1] Pyrazolo[1,5-a]pyrimidine CRF-1 receptor antagonists. Bioorg Med Chem Lett. 1998 Aug 18;8(16):2067-70.