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J-104871

CAT: 0013-GTR19200195-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200195-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
J-104871 (UNII-6137X5QNJF) is a novel farnesyltransferase inhibitor that competitively inhibits Ras farnesylation. It blocks Ras processing in H-ras-transformed NIH3T3 cells in vitro and demonstrates antitumor efficacy in corresponding nude mouse xenograft models in vivo, supporting cancer research.
CAS Number
191088-19-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Purity
99.03% (May vary between batches)
Smiles
C (O) (=O) C1 (C (O) =O) O[C@H] (C (N ([C@@H] ([C@H] (C/C=C/C2=NC=3C (O2) =CC=CC3) C=4C=C5C (=CC4) OCO5) C) CC6=CC7=C (C=C6) C=CC=C7) =O) [C@H] (C (O) =O) O1
Molecular Formula
C38H32N2O12
Molecular Weight
708.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

J-104871
CAS Number191088-19-4
PubChem CID9962301
IUPAC Name(4R,5S)-5-[[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-1,3-dioxolane-2,2,4-tricarboxylic acid
Molecular FormulaC38H32N2O12
Molecular Weight708.7
XLogP5.4
Topological Polar Surface Area195
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count52
Formal Charge0
Complexity1340
SMILES
C[C@H]([C@H](C/C=C/C1=NC2=CC=CC=C2O1)C3=CC4=C(C=C3)OCO4)N(CC5=CC6=CC=CC=C6C=C5)C(=O)[C@@H]7[C@@H](OC(O7)(C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/b12-6+/t21-,26+,32+,33-/m1/s1
InChIKey
CXDSZFRIMJUZKT-MRGWGSTCSA-N
Chemical Structure
2D Structure
2D structure of J-104871
CAS: 191088-19-4
CID: 9962301
Formula: C38H32N2O12
MW: 708.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.7
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass708.19552446
Monoisotopic Mass708.19552446
Topological Polar Surface Area195 Ų
Heavy Atom Count52
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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