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ST8155AA1

CAT: 0931-T81100-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81100-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247025-63-2
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
ST8155AA1, a component of antibody-drug conjugates (ADCs), is tethered to an HDAC inhibitor via a linker and exhibits antitumor activity [1].
Smiles
[C@H](C(NC1=CC=C(CSCCCCC[C@H](NC(=O)[C@H]2CCC(=O)N2)C(NC3=CC=CC=C3)=O)C=C1)=O)(NC([C@@H](NC(CCCCCC(O)=O)=O)[C@@H](C)C)=O)CCCNC(N)=O
Molecular Formula
C43H62N8O9S
Molecular Weight
867.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-[[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
CAS Number2247025-63-2
PubChem CID135339872
IUPAC Name7-[[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
Molecular FormulaC43H62N8O9S
Molecular Weight867.1
XLogP2.9
Topological Polar Surface Area292
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count28
Heavy Atom Count61
Formal Charge0
Complexity1440
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CSCCCCC[C@@H](C(=O)NC2=CC=CC=C2)NC(=O)[C@H]3CCC(=O)N3)NC(=O)CCCCCC(=O)O
InChI
InChI=1S/C43H62N8O9S/c1-28(2)38(51-35(52)17-9-4-10-18-37(54)55)42(59)50-33(16-12-25-45-43(44)60)40(57)47-31-21-19-29(20-22-31)27-61-26-11-5-8-15-32(39(56)46-30-13-6-3-7-14-30)49-41(58)34-23-24-36(53)48-34/h3,6-7,13-14,19-22,28,32-34,38H,4-5,8-12,15-18,23-27H2,1-2H3,(H,46,56)(H,47,57)(H,48,53)(H,49,58)(H,50,59)(H,51,52)(H,54,55)(H3,44,45,60)/t32-,33-,34+,38-/m0/s1
InChIKey
GAYBMHZYLPNGIW-XGHZCBFSSA-N
Chemical Structure
2D Structure
2D structure of 7-[[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
CAS: 2247025-63-2
CID: 135339872
Formula: C43H62N8O9S
MW: 867.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.1
XLogP32.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count28
Exact Mass866.43604676
Monoisotopic Mass866.43604676
Topological Polar Surface Area292 Ų
Heavy Atom Count61
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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