Details of the Drug

General Information of Drug (ID: DM4PZ37)

Drug Name

PMID25703523C7d

Synonyms

43U; GTPL8304

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

320.14

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H10BrN5O
IUPAC Name: 6-(5-bromo-2-methoxyphenyl)-7H-purin-2-amine
Canonical SMILES: COC1=C(C=C(C=C1)Br)C2=C3C(=NC(=N2)N)N=CN3
InChI: InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKey: KDNVOUMYSICLPF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_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
Bromodomain-containing protein 4 (BRD4)	DTT	BRD4	3.27E-01	0.02	0.04

Molecular Expression Atlas (MEA)

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References

1	9H-purine scaffold reveals induced-fit pocket plasticity of the BRD9 bromodomain. J Med Chem. 2015 Mar 26;58(6):2718-36.