Details of the Drug

General Information of Drug (ID: DMAWLGI)

• Drug Name: PMID26924192-Compound-105
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 283.32
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H17NO3
  IUPAC Name: N-[3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]phenyl]-N-methylprop-2-enamide
  Canonical SMILES: CN(C1=CC(=CC(=C1)[C@H](C2=CC=CC=C2)O)O)C(=O)C=C
  InChI: InChI=1S/C17H17NO3/c1-3-16(20)18(2)14-9-13(10-15(19)11-14)17(21)12-7-5-4-6-8-12/h3-11,17,19,21H,1H2,2H3/t17-/m0/s1
  InChIKey: ISTAOAGDLRWZMS-KRWDZBQOSA-N
• Cross-matching ID:
  PubChem CID: 118548311
  TTD ID: D0NN4U

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

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] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.