Details of the Drug

General Information of Drug (ID: DME4NH1)

• Drug Name: Di-imidazole lexitropsin
• Synonyms: DIIMIDAZOLE LEXITROPSIN; AC1NDQQ9; [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium

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); 361.36
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C14H19N9O3
  IUPAC Name: N-[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
  Canonical SMILES: CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NCCC(=N)N)C)NC=O
  InChI: InChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)
  InChIKey: WISSDOJERIUENW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 449424
  CAS Number: 114139-02-5
  TTD ID: D01YRT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid minor groove (hDNA min)	TTOVXHF	NOUNIPROTAC	Binder (minor groove binder)	[1]

References

• [1] Defining GC-specificity in the minor groove: side-by-side binding of the di-imidazole lexitropsin to C-A-T-G-G-C-C-A-T-G. Structure. 1997 Aug 15;5(8):1033-46.