Details of the Drug

General Information of Drug (ID: DMB3ROZ)

Drug Name

ERK inhibitor III

Synonyms

AC1NSSSU; 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine

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)

318.25

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C12H10N6O5
IUPAC Name: 1-nitro-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=N/N=C(/N)\\N[N+](=O)[O-]
InChI: InChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7+
InChIKey: RODAAYVFYDKHGT-VGOFMYFVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular signal-regulated kinase 2 (ERK2)	TT4TQBX	MK01_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
Extracellular signal-regulated kinase 2 (ERK2)	DTT	MAPK1	6.78E-05	1.12	2.73

Molecular Expression Atlas (MEA)

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References

1	Characterization of ATP-independent ERK inhibitors identified through in silico analysis of the active ERK2 structure. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6281-7.