Details of the Drug

General Information of Drug (ID: DMHYORU)

• Drug Name: UCB-101333-3
• Synonyms: UCB-101333-3; CHEMBL205654; SCHEMBL460823; XMDRTFUFPOAGDR-UHFFFAOYSA-N; BDBM50181089; 6-(1-azepanyl)-N,2-dicyclopropyl-5-methyl-4-pyrimidinamine

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); 286.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C17H26N4
  IUPAC Name: 6-(azepan-1-yl)-N,2-dicyclopropyl-5-methylpyrimidin-4-amine
  Canonical SMILES: CC1=C(N=C(N=C1N2CCCCCC2)C3CC3)NC4CC4
  InChI: InChI=1S/C17H26N4/c1-12-15(18-14-8-9-14)19-16(13-6-7-13)20-17(12)21-10-4-2-3-5-11-21/h13-14H,2-11H2,1H3,(H,18,19,20)
  InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10125445
  TTD ID: D02ZPV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Inhibitor	[1]
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[2]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[2]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[2]

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
Muscarinic acetylcholine receptor M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

References

• [1] Dual M3 antagonists-PDE4 inhibitors. Part 2: Synthesis and SAR of 3-substituted azetidinyl derivatives. Bioorg Med Chem Lett. 2007 Jun 1;17(11):3077-80.
• [2] First dual M3 antagonists-PDE4 inhibitors: synthesis and SAR of 4,6-diaminopyrimidine derivatives. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1834-9.