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POI ligand-4

CAT: 0013-GTR19277114-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277114-01Size:10 mg
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Description
POI ligand-4 is a PLK1 ligand used in the synthesis of PROTACs, such as PROTACPLK1 Degrader-3.
CAS Number
1403265-80-4
Smiles
[C@@H] (CC1=CN=CN1) (NC ([C@@H] (NC (=O) [C@@H]2CCCN2) CC (C) C) =O) C (N[C@H] (C (N[C@@H] ([C@H] (OP (=O) (O) O) C) C (N) =O) =O) CO) =O
Molecular Formula
C24H41N8O10P
Molecular Weight
632.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

POI ligand-4
CAS Number1403265-80-4
PubChem CID102140149
IUPAC Name[(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
Molecular FormulaC24H41N8O10P
Molecular Weight632.6
XLogP-5.7
Topological Polar Surface Area287
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count43
Formal Charge0
Complexity1040
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]2CCCN2)OP(=O)(O)O
InChI
InChI=1S/C24H41N8O10P/c1-12(2)7-16(29-21(35)15-5-4-6-27-15)22(36)30-17(8-14-9-26-11-28-14)23(37)31-18(10-33)24(38)32-19(20(25)34)13(3)42-43(39,40)41/h9,11-13,15-19,27,33H,4-8,10H2,1-3H3,(H2,25,34)(H,26,28)(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H2,39,40,41)/t13-,15+,16+,17+,18+,19+/m1/s1
InChIKey
WSBBOECGQFGESQ-PFFQMSPKSA-N
Chemical Structure
2D Structure
2D structure of POI ligand-4
CAS: 1403265-80-4
CID: 102140149
Formula: C24H41N8O10P
MW: 632.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.6
XLogP3-5.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass632.26832653
Monoisotopic Mass632.26832653
Topological Polar Surface Area287 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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