Details of the Drug

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)

MIA Detail

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.