Details of the Drug

General Information of Drug (ID: DMUMACD)

Drug Name

XD14

Synonyms

XD14; 1370888-71-3; XD 14; 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide; CHEMBL3787231; 4-acetyl-N-(5-(N,N-diethylsulfamoyl)-2-hydroxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide; 4lyw; GTPL7524; SCHEMBL16181763; AOB6049; MolPort-010-365-022; XD-14; EX-A1864; ZINC59367920; BDBM50158909; AKOS025293503; NE41584; MCULE-3472066147; Z606699744

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)

421.5

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H27N3O5S
IUPAC Name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Canonical SMILES: CCC1=C(NC(=C1C(=O)C)C)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N(CC)CC)O
InChI: InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 52670832
TTD ID: D07FGY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain testis-specific protein (BRDT)	TT7CPI5	BRDT_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 2 (BRD2)	TTDP48B	BRD2_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 3 (BRD3)	TTHE657	BRD3_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Bromodomain-containing protein 3 (BRD3)	DTT	BRD3	8.51E-01	-0.03	-0.13
Bromodomain-containing protein 2 (BRD2)	DTT	BRD2	6.53E-02	-0.05	-0.13
Bromodomain testis-specific protein (BRDT)	DTT	BRDT	2.39E-01	0.02	0.14

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew Chem Int Ed Engl. 2013 Dec 23;52(52):14055-9.