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PAC

CAT: 0931-T18514-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18514-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2158322-33-7
Target
Estrogen Receptor/ERR, PROTAC-Linker Conjugates for PAC
Related Pathways
Endocrinology/Hormones, Antibody-drug Conjugate/ADC Related
Bioactivity
PAC is a chemical conjugate consisting of an ADCs linker and PROTACs linked to an antibody. When PAC is conjugated to an antibody, it exhibits enhanced degradation of estrogen receptor-alpha (ERα) in comparison to PROTAC alone.
Smiles
CCC(=C(c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(cc2)C(=O)N2[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccc(cc23)C#N)cc1)c1ccc(OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1)c1ccccc1 |w:3.3,c:112|
Molecular Formula
C94H107N13O16
Molecular Weight
1674.965
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC ERalpha Degrader-5
CAS Number2158322-33-7
PubChem CID132144829
IUPAC NameN-[2-[2-[2-[2-[4-[(Z)-1-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethyl]-4-[(3S,4S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzamide
Molecular FormulaC94H107N13O16
Molecular Weight1674.9
XLogP10.2
Topological Polar Surface Area381
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count43
Heavy Atom Count123
Formal Charge0
Complexity3550
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C(=O)COCCOCCNC(=O)C2=CC=C(C=C2)C(=O)N3[C@H]([C@@H](C(=O)N(C4=C3C=C(C=C4)C#N)CC5=C(C=CC6=CC=CC=C65)OC)NC(=O)[C@H](C)NC)C)\C7=CC=C(C=C7)OCC8=CC=C(C=C8)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O)/C1=CC=CC=C1
InChI
InChI=1S/C94H107N13O16/c1-9-74(65-19-12-10-13-20-65)85(68-34-41-73(42-35-68)123-58-63-25-37-71(38-26-63)100-90(114)77(23-18-47-99-94(96)118)101-91(115)86(60(2)3)102-81(108)24-14-11-17-49-105-82(109)45-46-83(105)110)67-32-39-72(40-33-67)122-52-50-104(7)84(111)59-121-54-53-120-51-48-98-89(113)69-28-30-70(31-29-69)92(116)107-62(5)87(103-88(112)61(4)97-6)93(117)106(78-43-27-64(56-95)55-79(78)107)57-76-75-22-16-15-21-66(75)36-44-80(76)119-8/h10,12-13,15-16,19-22,25-46,55,60-62,77,86-87,97H,9,11,14,17-18,23-24,47-54,57-59H2,1-8H3,(H,98,113)(H,100,114)(H,101,115)(H,102,108)(H,103,112)(H3,96,99,118)/b85-74+/t61-,62-,77-,86-,87-/m0/s1
InChIKey
AAGUYPGVVXJDLD-GGHCKNFKSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ERalpha Degrader-5
CAS: 2158322-33-7
CID: 132144829
Formula: C94H107N13O16
MW: 1674.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1674.9
XLogP310.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count43
Exact Mass1674.79922921
Monoisotopic Mass1673.79587438
Topological Polar Surface Area381 Ų
Heavy Atom Count123
Formal Charge0
Complexity3550
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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