Details of the Drug

General Information of Drug (ID: DMKX5R8)

• Drug Name: PMID29130358-Compound-Figure16(9a)
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 388.7
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H11BrClNO3S
  IUPAC Name: 5-(2-bromo-4-methylbenzoyl)-2-chlorobenzenesulfonamide
  Canonical SMILES: CC1=CC(=C(C=C1)C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)Br
  InChI: InChI=1S/C14H11BrClNO3S/c1-8-2-4-10(11(15)6-8)14(18)9-3-5-12(16)13(7-9)21(17,19)20/h2-7H,1H3,(H2,17,19,20)
  InChIKey: IWYFDCPQQNBMTJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 58107501
  TTD ID: D0LS4Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-2 (MMP-2)	DTT	MMP2	1.29E-01	0.25	0.83
Matrix metalloproteinase-13 (MMP-13)	DTT	MMP13	1.25E-03	0.76	1.3

References

• [1] Gelatinase inhibitors: a patent review (2011-2017).Expert Opin Ther Pat. 2018 Jan;28(1):31-46.