General Information of Drug (ID: DM0KXP1)

Drug Name
(4-guanidino-benzyl)-carbamic acid benzyl ester
Synonyms CHEMBL391969; (4-guanidino-benzyl)-carbamic acid benzyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 298.34
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H18N4O2
IUPAC Name
benzyl N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
Canonical SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H18N4O2/c17-15(18)20-14-8-6-12(7-9-14)10-19-16(21)22-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,21)(H4,17,18,20)
InChIKey
NXBMHZOVQPKBKA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44436702
TTD ID
D0F6EZ

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Small, potent, and selective diaryl phosphonate inhibitors for urokinase-type plasminogen activator with in vivo antimetastatic properties. J Med Chem. 2007 Dec 27;50(26):6638-46.