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HE-S2

CAT: 0931-T74348-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T74348-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2939851-67-7
Target
TLR, Drug-Linker Conjugates for ADC, PD-1/PD-L1
Related Pathways
Cell Cycle/Checkpoint, Apoptosis, Immunology/Inflammation, Antibody-drug Conjugate/ADC Related
Bioactivity
HE-S2, an antibody-drug conjugate, elicits a potent antitumor immune response by inhibiting the PD-1/PD-L1 interaction and stimulating the Toll-like receptor 7/8 (TLR7/8) signaling pathway, resulting in significant antitumor activity [1].
Molecular Formula
C38H45N9O6S2
Molecular Weight
787.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]phenyl]methyl-dimethyl-[[4-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]azanium formate
CAS Number2939851-67-7
PubChem CID163322248
IUPAC Name[4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]phenyl]methyl-dimethyl-[[4-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]azanium formate
Molecular FormulaC38H45N9O6S2
Molecular Weight788.0
Topological Polar Surface Area264
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count55
Formal Charge0
Complexity1100
SMILES
CCCCNC1=NC(=NC2=C1N=C(C=C2)CC3=CC=C(C=C3)C[N+](C)(C)CC4=CC=C(C=C4)NC(=O)OC[C@@H](C)SSC5=NC=C(C=C5)[N+](=O)[O-])N.C(=O)[O-]
InChI
InChI=1S/C37H43N9O4S2.CH2O2/c1-5-6-19-39-35-34-32(43-36(38)44-35)17-15-30(41-34)20-26-7-9-27(10-8-26)22-46(3,4)23-28-11-13-29(14-12-28)42-37(47)50-24-25(2)51-52-33-18-16-31(21-40-33)45(48)49;2-1-3/h7-18,21,25H,5-6,19-20,22-24H2,1-4H3,(H3-,38,39,42,43,44,47);1H,(H,2,3)/t25-;/m1./s1
InChIKey
UNONHPRCWDOFSQ-VQIWEWKSSA-N
Chemical Structure
2D Structure
2D structure of [4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]phenyl]methyl-dimethyl-[[4-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]azanium formate
CAS: 2939851-67-7
CID: 163322248
Formula: C38H45N9O6S2
MW: 788.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass787.29342254
Monoisotopic Mass787.29342254
Topological Polar Surface Area264 Ų
Heavy Atom Count55
Formal Charge0
Complexity1100
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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