Details of the Drug

General Information of Drug (ID: DM5E9RH)

• Drug Name: US9340574, 7
• Synonyms: CHEMBL3978384; BDBM231167; US9340574, 7
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1085.6
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C42H45BrF2IN6O11P
  IUPAC Name: [[4-[3-[[1-[[1-amino-3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]amino]-5-[(3-iodobenzoyl)amino]-1-oxopentan-2-yl]amino]-2-[(3-bromo-4-methylbenzoyl)amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)C3=CC(=CC=C3)I)C(=O)NC(CNC(=O)CC4=CC(=C(C=C4)O)OC)C(=O)N)Br
  InChI: InChI=1S/C42H45BrF2IN6O11P/c1-23-8-12-27(21-30(23)43)39(57)51-32(17-24-9-13-28(14-10-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)20-26)40(58)52-33(37(47)55)22-49-36(54)19-25-11-15-34(53)35(18-25)63-2/h3,5-6,8-15,18,20-21,31-33,53H,4,7,16-17,19,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)
  InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71494947
  TTD ID: D0H6LK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein-tyrosine phosphatase eta (HPTP)	TTWMKXP	PTPRJ_HUMAN	Inhibitor	[1]

References

• [1] Inhibitors of protein tyrosine phosphatases. US9340574.