Details of the Drug

General Information of Drug (ID: DME1R96)

Drug Name

1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

Synonyms

1-[4-(2-Oxo-2-Phenylethyl)phenyl]guanidine; SCHEMBL20553177; DB07122

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

253.3

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H15N3O
IUPAC Name: 2-(4-phenacylphenyl)guanidine
Canonical SMILES: C1=CC=C(C=C1)C(=O)CC2=CC=C(C=C2)N=C(N)N
InChI: InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
InChIKey: MERNPSIIBFTCAI-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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.