Details of the Drug

General Information of Drug (ID: DMD6N8V)

• Drug Name: N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea
• Synonyms: n-(1-adamantyl)-n'-(4-guanidinobenzyl)urea; AGB; 1ejn; AC1L1HTN; SCHEMBL4328331; WX293T; SCHEMBL14524522; CTK7G4253; BDBM16176; WX-293T; DB03782; 3-adamantan-1-yl-1-[(4-carbamimidamidophenyl)methyl]urea; 3-(1-adamantyl)-1-[(4-carbamimidamidophenyl)methyl]urea; 3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea; 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea; 1-{4-[(diaminomethylidene)amino]benzyl}-3-tricyclo[3.3.1.13,7]dec-1-ylurea

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); 341.5
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C19H27N5O
  IUPAC Name: 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea
  Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC=C(C=C4)N=C(N)N
  InChI: InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
  InChIKey: YQPLKJCBEOVDBS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4286
  DrugBank ID: DB03782
  TTD ID: D0EV6B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Urokinase-type plasminogen activator (PLAU)	TTGY7WI	UROK_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
Urokinase-type plasminogen activator (PLAU)	DTT	PLAU	5.32E-70	1.07	1.82

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.