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Linrodostat mesylate

CAT: 0931-T4532L-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T4532L-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2221034-29-1
Target
Others, IDO, Indoleamine 2,3-Dioxygenase (IDO)
Related Pathways
Others, Metabolism
Bioactivity
Linrodostat (BMS-986205, ONO-7701, and F001287) is a selective and orally active IDO1 inhibitor with potential immunomodulating and antineoplastic activities. By inhibiting IDO1 and reducing kynurenine in tumor cells, BMS-986205 restores and promotes the proliferation and activation of various immune cells and causes a reduction in tumor-associated regulatory T cells (Tregs) .
Smiles
S(C)(=O)(=O)O.FC1=CC=2C(=CC=NC2C=C1)[C@@H]3CC[C@]([C@H](C(NC4=CC=C(Cl)C=C4)=O)C)(CC3)[H]
Molecular Formula
C25H28ClFN2O4S
Molecular Weight
507.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Linrodostat mesylate
CAS Number2221034-29-1
PubChem CID134687067
IUPAC Name(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;methanesulfonic acid
Molecular FormulaC25H28ClFN2O4S
Molecular Weight507.0
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity638
SMILES
C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)Cl.CS(=O)(=O)O
InChI
InChI=1S/C24H24ClFN2O.CH4O3S/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23;1-5(2,3)4/h6-17H,2-5H2,1H3,(H,28,29);1H3,(H,2,3,4)/t15-,16?,17?;/m1./s1
InChIKey
LZNFBNWGSDOVIO-WNDXPBGESA-N
Chemical Structure
2D Structure
2D structure of Linrodostat mesylate
CAS: 2221034-29-1
CID: 134687067
Formula: C25H28ClFN2O4S
MW: 507.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass506.1442344
Monoisotopic Mass506.1442344
Topological Polar Surface Area105 Ų
Heavy Atom Count34
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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