Details of the Drug

General Information of Drug (ID: DMROD7Q)

• Drug Name: A-943931
• Synonyms: UNII-Q598HK01AO; A-943931; Q598HK01AO; 1027330-97-7; SCHEMBL602812; CHEMBL502347; BDBM26396; MolPort-035-936-414; SDTRYHWIXVHTLM-GFCCVEGCSA-N; ZINC40977166; NCGC00370827-02; 5H-Benzo(6,7)cyclohepta(1,2-d)pyrimidin-2-amine, 4-((3R)-3-amino-1-pyrrolidinyl)-6,7-dihydro-; 2,4-diamino-5,6-disubstituted pyrimidine, 10; 6-[(3R)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine

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); 295.4
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H21N5
  IUPAC Name: 6-[(3R)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
  Canonical SMILES: C1CC2=CC=CC=C2C3=C(C1)C(=NC(=N3)N)N4CC[C@H](C4)N
  InChI: InChI=1S/C17H21N5/c18-12-8-9-22(10-12)16-14-7-3-5-11-4-1-2-6-13(11)15(14)20-17(19)21-16/h1-2,4,6,12H,3,5,7-10,18H2,(H2,19,20,21)/t12-/m1/s1
  InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-N
• Cross-matching ID:
  PubChem CID: 25068753
  CAS Number: 1027330-97-7
  TTD ID: D0P8DW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H4 receptor (H4R)	TTXJ178	HRH4_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
Histamine H4 receptor (H4R)	DTT	HRH4	1.32E-01	0.1	0.9

References

• [1] Rotationally constrained 2,4-diamino-5,6-disubstituted pyrimidines: a new class of histamine H4 receptor antagonists with improved druglikeness and... J Med Chem. 2008 Oct 23;51(20):6547-57.