Details of the Drug

General Information of Drug (ID: DM4NTMO)

• Drug Name: TRYPAN BLUE
• Synonyms: AC1O6WJ7; tetrasodium (3E)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate; 3,3',3,3'-[(3,3'-Dimethylbiphenyl-4,4'-diyl)bis(iminonitrilo)]bis(3,4-dihydro-4-oxo-5-amino-2,7-naphthalenedisulfonic acid disodium) salt

Indication

Disease Entry	ICD 11	Status	REF
Ophthalmic surgery injury	PK97	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 960.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 5
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 20
• Chemical Identifiers:
  Formula: C34H24N6Na4O14S4
  IUPAC Name: tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
  Canonical SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]
  InChI: InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
  InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
• Cross-matching ID:
  PubChem CID: 6296
  ChEBI ID: CHEBI:78897
  CAS Number: 72-57-1
  TTD ID: D03TTQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Ophthalmic surgery injury
• ICD Disease Classification: PK97

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

References

• [1] Mullard A: 2010 FDA drug approvals. Nat Rev Drug Discov. 2011 Feb;10(2):82-5.
• [2] Evans Blue and other dyes as protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 2004 Apr 19;14(8):1923-6.