Details of the Drug

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

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.