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INX-SM-56

CAT: 0013-GTR19231384-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231384-02Size:5 mg
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Description
INX-SM-56 is a cytotoxic small molecule payload designed for conjugation to anti-VISTA antibodies, forming antibody-drug conjugates (ADCs) . This construct is a research tool for investigating targeted cancer therapies in both in vitro and in vivo models, focusing on modulating the tumor immune microenvironment.
CAS Number
2734878-18-1
Smiles
C (CO) (=O) [C@]12[C@]3 (C) [C@@] (C[C@]1 (O[C@@H] (O2) C=4SC (CC5=CC (N) =CC=C5) =NC4) [H]) ([C@]6 ([C@] ([C@@H] (O) C3) ([C@]7 (C) C (CC6) =CC (=O) C=C7) [H]) [H]) [H]
Molecular Formula
C32H36N2O6S
Molecular Weight
576.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Inx-SM-56
CAS Number2734878-18-1
PubChem CID164517036
IUPAC Name(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[2-[(3-aminophenyl)methyl]-1,3-thiazol-5-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Molecular FormulaC32H36N2O6S
Molecular Weight576.7
XLogP3.1
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity1160
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@H](O4)C5=CN=C(S5)CC6=CC(=CC=C6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37C)O
InChI
InChI=1S/C32H36N2O6S/c1-30-9-8-20(36)12-18(30)6-7-21-22-13-26-32(25(38)16-35,31(22,2)14-23(37)28(21)30)40-29(39-26)24-15-34-27(41-24)11-17-4-3-5-19(33)10-17/h3-5,8-10,12,15,21-23,26,28-29,35,37H,6-7,11,13-14,16,33H2,1-2H3/t21-,22-,23-,26+,28+,29-,30-,31-,32+/m0/s1
InChIKey
NJJMSRHGOQXBCC-WNDHDDCZSA-N
Chemical Structure
2D Structure
2D structure of Inx-SM-56
CAS: 2734878-18-1
CID: 164517036
Formula: C32H36N2O6S
MW: 576.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass576.22940805
Monoisotopic Mass576.22940805
Topological Polar Surface Area160 Ų
Heavy Atom Count41
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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