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AUTAC2

CAT: 0931-T74026-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74026-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2241669-08-7
Target
Others, AUTACs, Autophagy
Related Pathways
Autophagy, Others, PROTAC
Bioactivity
AUTAC2, an autophagy-mediated degrader (AUTAC) targeting FKBP12, comprises an FBnG (p-Fluorobenzyl Guanine) and an SLF (c ligand of FKBP) moiety. The SLF component binds non-covalently to FKBP12 [1].
Smiles
C(N1C2=C(N=C1SC[C@@H](C(NCCCOCCOCCOCCCNC(CCC(NC3=CC([C@H](OC(=O)C4N(C(C(C(CC)(C)C)=O)=O)CCCC4)CCC5=CC(OC)=C(OC)C=C5)=CC=C3)=O)=O)=O)NC(C)=O)C(=O)N=C(N)N2)C6=CC=C(F)C=C6
Molecular Formula
C61H81FN10O14S
Molecular Weight
1229.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Autac2
CAS Number2241669-08-7
PubChem CID162679254
IUPAC Name[(1R)-1-[3-[[4-[3-[2-[2-[3-[[(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
Molecular FormulaC61H81FN10O14S
Molecular Weight1229.4
XLogP4.5
Topological Polar Surface Area337
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count37
Heavy Atom Count87
Formal Charge0
Complexity2270
SMILES
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CSC4=NC5=C(N4CC6=CC=C(C=C6)F)N=C(NC5=O)N)NC(=O)C
InChI
InChI=1S/C61H81FN10O14S/c1-7-61(3,4)53(76)57(79)71-28-9-8-15-46(71)58(80)86-47(22-18-40-19-23-48(81-5)49(35-40)82-6)42-13-10-14-44(36-42)67-51(75)25-24-50(74)64-26-11-29-83-31-33-85-34-32-84-30-12-27-65-55(77)45(66-39(2)73)38-87-60-68-52-54(69-59(63)70-56(52)78)72(60)37-41-16-20-43(62)21-17-41/h10,13-14,16-17,19-21,23,35-36,45-47H,7-9,11-12,15,18,22,24-34,37-38H2,1-6H3,(H,64,74)(H,65,77)(H,66,73)(H,67,75)(H3,63,69,70,78)/t45-,46-,47+/m0/s1
InChIKey
PZCJWAJPLITJCB-YQZOKAAQSA-N
Chemical Structure
2D Structure
2D structure of Autac2
CAS: 2241669-08-7
CID: 162679254
Formula: C61H81FN10O14S
MW: 1229.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1229.4
XLogP34.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count37
Exact Mass1228.56384663
Monoisotopic Mass1228.56384663
Topological Polar Surface Area337 Ų
Heavy Atom Count87
Formal Charge0
Complexity2270
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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