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JTE-607 free base

CAT: 0931-T24219-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24219-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
188791-71-1
Target
Interleukin, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
JTE-607 is an inhibitor of cytokine production. It potentially for the treatment of systemic inflammatory response, and induces apoptosis accompanied.
Smiles
C(N[C@@H](CC1=CC=CC=C1)C(OCC)=O)(=O)C2=C(O)C(Cl)=C(OCCN3CCN(C)CC3)C(Cl)=C2
Molecular Formula
C25H31Cl2N3O5
Molecular Weight
524.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

JTE-607 free base

JTE-607 free base is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. It has a role as a CPSF3 inhibitor, an antineoplastic agent, a prodrug, an anti-inflammatory agent and an apoptosis inducer. It is a secondary carboxamide, a member of benzamides, a dichlorobenzene, an ethyl ester, a member of phenols, an aromatic ether, a N-methylpiperazine and a L-phenylalanine derivative. It is a conjugate base of a JTE-607(2+). It is a tautomer of a JTE-607 zwitterion.

CAS Number188791-71-1
PubChem CID9938545
IUPAC Nameethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
Molecular FormulaC25H31Cl2N3O5
Molecular Weight524.4
XLogP4.7
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity673
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl
InChI
InChI=1S/C25H31Cl2N3O5/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)/t20-/m0/s1
InChIKey
IPSSXIMJJXSJQB-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of JTE-607 free base
CAS: 188791-71-1
CID: 9938545
Formula: C25H31Cl2N3O5
MW: 524.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.4
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass523.1640765
Monoisotopic Mass523.1640765
Topological Polar Surface Area91.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity673
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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