Details of the Drug

General Information of Drug (ID: DMFQVNL)

Drug Name

PMID23517011C9

Synonyms

GTPL7517; BDBM50430836

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)

337.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H19NO4
IUPAC Name: [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate
Canonical SMILES: CC1=C(C(=NO1)C)C2=CC(=CC(=C2)OC(=O)C)C(C3=CC=CC=C3)O
InChI: InChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3
InChIKey: BLNKHZBHJDYSGF-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	Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J Med Chem. 2013 Apr 25;56(8):3217-27.