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CAT: 0926-VHA51463-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-VHA51463-01Size:1 mg
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CAS Number
195514-63-7
Synonyms
Rimiducid
MDL Number
MFCD25976784
Smiles
CC[C@@H] (C1=CC (=C (C (=C1) OC) OC) OC) C (=O) N2CCCC[C@H]2C (=O) O[C@H] (CCC3=CC (=C (C=C3) OC) OC) C4=CC (=CC=C4) OCC (=O) NCCNC (=O) COC5=CC=CC (=C5) [C@@H] (CCC6=CC (=C (C=C6) OC) OC) OC (=O) [C@@H]7CCCCN7C (=O) [C@@H] (CC) C8=CC (=C (C (=C8) OC) OC) OC
Molecular Formula
C78H98N4O20
Molecular Weight
1,411.65 g/mol
Controlled
No

Chemical Information

Rimiducid

Rimiducid is a lipid-permeable tacrolimus analogue and a protein dimerizer. It was designed to overcome limitations of current cellular immunotherapies used for cancer and other blood disorders by enhancing the control of the immune cell activity and function. When administered via chemically-inducible dimerization (CID) technologies, rimiducid binds to switch proteins and dimerizes them, triggering downstream signaling cascade. The combination use of rimiducid with immunotherapies for enhanced therapeutic effectiveness is currently under investigation.

CAS Number195514-63-7
PubChem CID16135625
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Molecular FormulaC78H98N4O20
Molecular Weight1411.6
XLogP11.9
Topological Polar Surface Area262
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count20
Rotatable Bond Count39
Heavy Atom Count102
Formal Charge0
Complexity2330
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCCNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC
InChI
InChI=1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1
InChIKey
GQLCLPLEEOUJQC-ZTQDTCGGSA-N
Chemical Structure
2D Structure
2D structure of Rimiducid
CAS: 195514-63-7
CID: 16135625
Formula: C78H98N4O20
MW: 1411.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1411.6
XLogP311.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count20
Rotatable Bond Count39
Exact Mass1410.67744153
Monoisotopic Mass1410.67744153
Topological Polar Surface Area262 Ų
Heavy Atom Count102
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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