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Cintirorgon

CAT: 0127-BUP04744-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04744-04Size:25 mg
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CAS Number
2055536-64-4
Synonyms
LYC-55716
Purity
=98%
Smiles
CC(C)(C[C@H]1CN(c2cc(ccc2O1)-c1cc(F)cc(OC(F)F)c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(O)=O

Chemical Information

Cintirorgon

Cintirorgon is a small molecule drug. Cintirorgon is under investigation in clinical trial NCT02929862 (Study of LYC-55716 in Adult Subjects With Locally Advanced or Metastatic Cancer). Cintirorgon has a monoisotopic molecular weight of 603.12 Da.

CAS Number2055536-64-4
PubChem CID124126348
IUPAC Name3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
Molecular FormulaC27H23F6NO6S
Molecular Weight603.5
XLogP6.8
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1020
SMILES
CC(C)(C[C@H]1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O
InChI
InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1
InChIKey
GULSIMHVQYBADX-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Cintirorgon
CAS: 2055536-64-4
CID: 124126348
Formula: C27H23F6NO6S
MW: 603.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.5
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass603.11502760
Monoisotopic Mass603.11502760
Topological Polar Surface Area102 Ų
Heavy Atom Count41
Formal Charge0
Complexity1020
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

Alternative Products

CatalogName
GTR19155563-01Cintirorgon
HY-104037ACintirorgon (sodium)
MBS5789767Cintirorgon sodium
S8860-01Cintirorgon (LYC-55716)
A16863-100Cintirorgon (LYC-55716) 100mg
A16863-50Cintirorgon (LYC-55716) 50mg
A16863-10Cintirorgon (LYC-55716) 10mg
A16863-5Cintirorgon (LYC-55716) 5mg
A16863-1Cintirorgon (LYC-55716) 1mg
A16863-25Cintirorgon (LYC-55716) 25mg

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