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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL3787231
  TTD ID: D07FGY
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

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

References

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