General Information of Drug (ID: DM1BQFY)

Drug Name
JTE-607
Synonyms
UNII-2B68H6BWCX; JTE-607; 2B68H6BWCX; 188791-09-5; JTE 607; JTE 607 dihydrochloride; (-)-ethyl N-(3,5-dichloro-2-hydroxy-4-(2-(4-methylpiperazin-1-yl))ethoxybenzoyl)-L-phenylamine dihydrochloride; SCHEMBL5961033; MolPort-039-052-197; AKOS025293489; L-Phenylalanine, N-(3,5-dichloro-2-hydroxy-4-(2-(4-methyl-1-piperazinyl)ethoxy)benzoyl)-, ethyl ester, dihydrochloride; L-Phenylalanine, N-(3,5-dichloro-2-hydroxy-4-(2-(4-methyl-1-piperazinyl)ethoxy)benzoyl)-, ethyl ester, hydrochloride (1:2)
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2
Molecular Weight 597.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C25H33Cl4N3O5
IUPAC Name
ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate;dihydrochloride
Canonical SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl
InChI
InChI=1S/C25H31Cl2N3O5.2ClH/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30;;/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32);2*1H/t20-;;/m0../s1
InChIKey
JUJAUEQJEWIWCQ-FJSYBICCSA-N
Cross-matching ID
PubChem CID
9938544
CAS Number
188791-09-5
TTD ID
D0E6FO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytokine receptor unspecific (CRF) TTXM6JN NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014630)
2 JTE-607, a novel inflammatory cytokine synthesis inhibitor without immunosuppression, protects from endotoxin shock in mice. Inflamm Res. 1999 Aug;48(8):461-8.