Details of the Drug

General Information of Drug (ID: DMDSR1X)

Drug Name

PD-157695

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.14

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H10BrN3O4
IUPAC Name: 1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
Canonical SMILES: C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br
InChI: InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK)	TT38ECI	HPPK_ECOLI	Inhibitor	[2]
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Antagonist	[3]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
2	Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: synthesis and biochemical and crystallographic studies. J Med Chem. 2001 Apr 26;44(9):1364-71.
3	Interleukin-8 receptor antagonists in pulmonary diseases. Curr Opin Pharmacol. 2001 Jun;1(3):242-7.