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INX-SM-3

CAT: 0013-GTR19235100-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235100-01Size:50 mg
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Description
INX-SM-3 is a novel glucocorticoid designed for use as a linker-payload in antibody-drug conjugates (ADCs) . It enables targeted delivery of steroid activity, facilitating research into ADC-based therapies for inflammatory and oncological diseases in both in vitro and in vivo models.
CAS Number
2734877-96-2
Field of Research
Metabolism Research
Smiles
C (CO) (=O) [C@]12[C@]3 (C) [C@@] (C[C@]1 (O[C@H] (O2) C4=CC=C (CC56CC (N) (C5) C6) C=C4) [H]) ([C@]7 ([C@] ([C@@H] (O) C3) ([C@]8 (C) C (CC7) =CC (=O) C=C8) [H]) [H]) [H]
Molecular Formula
C34H41NO6
Molecular Weight
559.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Inx-SM-3
CAS Number2734877-96-2
PubChem CID164574255
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-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 FormulaC34H41NO6
Molecular Weight559.7
XLogP2.7
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity1210
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5=CC=C(C=C5)CC67CC(C6)(C7)N)C(=O)CO)CCC8=CC(=O)C=C[C@]38C)O
InChI
InChI=1S/C34H41NO6/c1-30-10-9-22(37)11-21(30)7-8-23-24-12-27-34(26(39)15-36,31(24,2)14-25(38)28(23)30)41-29(40-27)20-5-3-19(4-6-20)13-32-16-33(35,17-32)18-32/h3-6,9-11,23-25,27-29,36,38H,7-8,12-18,35H2,1-2H3/t23-,24-,25-,27+,28+,29+,30-,31-,32?,33?,34+/m0/s1
InChIKey
CDJPBPKXKGBUJI-OPLRTLBKSA-N
Chemical Structure
2D Structure
2D structure of Inx-SM-3
CAS: 2734877-96-2
CID: 164574255
Formula: C34H41NO6
MW: 559.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.7
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass559.29338803
Monoisotopic Mass559.29338803
Topological Polar Surface Area119 Ų
Heavy Atom Count41
Formal Charge0
Complexity1210
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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