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PROTAC PLK1 Degrader-3

CAT: 0013-GTR19277085-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277085-01Size:10 mg
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Description
PROTACPLK1 Degrader-3 (Compound DD-1) is a PLK1 PROTAC degrader that operates via the N-deglycosylation pathway, with a dissociation constant (Kd) of 2.2 μM. Its cell permeability is limited, requiring higher concentrations to achieve a notable degradation effect. PROTACPLK1 Degrader-3 is applicable in research on non-small cell lung cancer.
CAS Number
3074520-74-1
Smiles
C (N[C@H] (C (N[C@@H] (CC1=CN=CN1) C (N[C@H] (C (N[C@@H] ([C@H] (OP (=O) (O) O) C) C (N) =O) =O) CO) =O) =O) CC (C) C) (=O) [C@H]2N (C (CCCCCNC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CCCNC (=N) N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) =O) CCC2
Molecular Formula
C102H196N57O23P
Molecular Weight
2620.04
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC PLK1 Degrader-3
CAS Number3074520-74-1
PubChem CID178421235
IUPAC Name[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
Molecular FormulaC102H196N57O23P
Molecular Weight2620.0
XLogP-18.6
Topological Polar Surface Area1410
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count37
Rotatable Bond Count106
Heavy Atom Count183
Formal Charge0
Complexity5700
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)OP(=O)(O)O
InChI
InChI=1S/C102H196N57O23P/c1-53(2)48-68(87(175)155-69(49-55-50-129-52-143-55)88(176)157-70(51-160)89(177)158-73(74(104)162)54(3)182-183(179,180)181)156-90(178)71-32-19-47-159(71)72(161)33-5-4-6-34-130-76(164)57(21-8-36-132-92(107)108)145-78(166)59(23-10-38-134-94(111)112)147-80(168)61(25-12-40-136-96(115)116)149-82(170)63(27-14-42-138-98(119)120)151-84(172)65(29-16-44-140-100(123)124)153-86(174)67(31-18-46-142-102(127)128)154-85(173)66(30-17-45-141-101(125)126)152-83(171)64(28-15-43-139-99(121)122)150-81(169)62(26-13-41-137-97(117)118)148-79(167)60(24-11-39-135-95(113)114)146-77(165)58(22-9-37-133-93(109)110)144-75(163)56(103)20-7-35-131-91(105)106/h50,52-54,56-71,73,160H,4-49,51,103H2,1-3H3,(H2,104,162)(H,129,143)(H,130,164)(H,144,163)(H,145,166)(H,146,165)(H,147,168)(H,148,167)(H,149,170)(H,150,169)(H,151,172)(H,152,171)(H,153,174)(H,154,173)(H,155,175)(H,156,178)(H,157,176)(H,158,177)(H4,105,106,131)(H4,107,108,132)(H4,109,110,133)(H4,111,112,134)(H4,113,114,135)(H4,115,116,136)(H4,117,118,137)(H4,119,120,138)(H4,121,122,139)(H4,123,124,140)(H4,125,126,141)(H4,127,128,142)(H2,179,180,181)/t54-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,73+/m1/s1
InChIKey
JYVDPDVTJNKHGP-AFNSCHHZSA-N
Chemical Structure
2D Structure
2D structure of PROTAC PLK1 Degrader-3
CAS: 3074520-74-1
CID: 178421235
Formula: C102H196N57O23P
MW: 2620.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2620.0
XLogP3-18.6
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count37
Rotatable Bond Count106
Exact Mass2619.5690776
Monoisotopic Mass2618.5657227
Topological Polar Surface Area1410 Ų
Heavy Atom Count183
Formal Charge0
Complexity5700
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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