Details of the Drug

General Information of Drug (ID: DMT4USP)

Drug Name

N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea

Synonyms

Aminoquinuride; Surfen; aminokinuride; UNII-08T7936572; 3811-56-1; N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA; 1,3-bis(4-amino-2-methylquinolin-6-yl)urea; N,N'-Bis(4-amino-2-methyl-6-quinolinyl)urea; Aminochinurid; 08T7936572; Aminochinuridum; Aminoquinuridum; Aminoquinurida; Aminokinuridum; Aminochincarbamidum; Aminoquin carbamide; NSC12155; Aminoquinuride [INN]; NCGC00013130-04; NCGC00013130-03; 5424-37-3; Aminoquinuridum [INN-Latin]; Aminoquinurida [INN-Spanish]; 1pwp; N,N-Bis(4-aminochinaldyl-6)harnstoff

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)

372.4

Topological Polar Surface Area (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H20N6O
IUPAC Name: 1,3-bis(4-amino-2-methylquinolin-6-yl)urea
Canonical SMILES: CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N
InChI: InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71166
CAS Number: 3811-56-1
DrugBank ID: DB04452
TTD ID: D03QAN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Lethal factor (Bact lef)	TTIQSC1	LEF_BACAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Anti-toxin antibodies in prophylaxis and treatment of inhalation anthrax.Future Microbiol.2009 Feb;4(1):35-43.
3	Amiodarone and bepridil inhibit anthrax toxin entry into host cells. Antimicrob Agents Chemother. 2007 Jul;51(7):2403-11.
4	The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection. Bioorg Med Chem Lett. 2006 Feb 15;16(4):964-8.
5	Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem. 2006 Aug 24;49(17):5232-44.
6	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.
7	Inhibitors of anthrax lethal factor. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4575-8.