Details of the Drug

General Information of Drug (ID: DMCQARM)

Drug Name
TTP889
Synonyms
VP-14637; VP 14637; 235106-62-4; (E)-2,2'-((4-hydroxyphenyl)methylene)bis(4-((E)-(5-methyl-1H-tetrazol-1-ylimino)methyl)phenol); MDT-637; AC1O5AXS; CHEMBL3393516; SCHEMBL20741449; SCHEMBL16743389; CHEMBL3393661; (4E)-2-[(4-hydroxyphenyl)-[(3E)-3-[[(5-methyltetrazol-1-yl)amino]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl]-4-[[(5-methyltetrazol-1-yl)amino]methylidene]cyclohexa-2,5-dien-1-one; DB12195; ACM235106624; J-015135
Indication
Disease Entry ICD 11 Status REF
Blood forming organ disorder JB64.1 Phase 2 [1]
Respiratory syncytial virus infection 1C80 Terminated [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 510.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 20 hours [3]
Chemical Identifiers
Formula
C25H22N10O3
IUPAC Name
2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
Canonical SMILES
CC1=NN=NN1/N=C/C2=CC(=C(C=C2)O)C(C3=C(C=CC(=C3)/C=N/N4N=NN=C4C)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13+,27-14+
InChIKey
BLUJRJMLDHEMRX-BMNRKXRESA-N
Cross-matching ID
PubChem CID
135484065
CAS Number
235106-62-4
UNII
HCW4G0O030
DrugBank ID
DB12195
TTD ID
D0VT1S
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IX (F9) TTFEZ5Q FA9_HUMAN Inhibitor [1]
Measles virus Fusion glycoprotein (MeV F) TTUPB12 FUS_MEASC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Blood forming organ disorder
ICD Disease Classification JB64.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor IX (F9) DTT F9 5.69E-01 -0.13 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Partial factor IXa inhibition with TTP889 for prevention of venous thromboembolism: an exploratory study. J Thromb Haemost. 2008 Mar;6(3):457-63.
2 Emerging drugs for respiratory syncytial virus infection. Expert Opin Emerg Drugs. 2009 Jun;14(2):207-17.
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds