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INX-SM-56

CAT: 0931-T77852-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T77852-01Size:5 mg
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CAS Number
2734878-18-1
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
INX-SM-56 is a cytotoxin engineered for the synthesis of an anti-VISTA (V-region Immunoglobulin-containing Suppressor of T cell Activation [1]) antibody-agent conjugate.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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