Details of the Drug

General Information of Drug (ID: DMVDYTG)

Drug Name

CPG 52364

Synonyms

SCHEMBL5049937

Indication

Disease Entry	ICD 11	Status	REF
Systemic lupus erythematosus	4A40.0	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

436.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H32N6O2
IUPAC Name: N-[6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
Canonical SMILES: CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)N3CCN(CC3)C4=CC=CC=C4
InChI: InChI=1S/C24H32N6O2/c1-28(2)11-10-25-23-19-16-21(31-3)22(32-4)17-20(19)26-24(27-23)30-14-12-29(13-15-30)18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3,(H,25,26,27)
InChIKey: NRDOWTUUBQCUMC-UHFFFAOYSA-N

Cross-matching ID

Combinatorial Drugs (CBD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Toll-like receptor 7 (TLR7)	TTRJ1K4	TLR7_HUMAN	Antagonist	[2]
Toll-like receptor 8 (TLR8)	TT8CWFK	TLR8_HUMAN	Antagonist	[2]
Toll-like receptor 9 (TLR9)	TTSHG0T	TLR9_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Systemic lupus erythematosus

ICD Disease Classification

4A40.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Toll-like receptor 7 (TLR7)	DTT	TLR7	3.32E-25	0.44	0.88

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Treatment of systemic lupus erythematosus: new therapeutic avenues and blind alleys. Nat Rev Rheumatol. 2014 Jan;10(1):23-34.
2	Coley Pharmaceutical Group Diversifies Pipeline with First-in-Class TLR Antagonist for the Treatment of Systemic Lupus Erythematosus. Lupus Foundation of America, Inc. 2007.