WH244

CAT: 0013-GTR19234118-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19234118-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

WH244 is a potent and selective PROTAC degrader of BCL-2 and BCL-xL, with DC50 values of 7.4 nM and 0.6 nM, respectively. It induces target ubiquitination and proteasomal degradation, restoring apoptosis and demonstrating antitumor efficacy in cellular and in vivo cancer research models.

CAS Number

2941088-96-4

Field of Research

Cell Biology, Pharmacology & Drug Discovery

Smiles

C (C1=C (CC[C@] (CN2CCN (C (CN3CCN (CC (N[C@H] (C (=O) N4[C@H] (C (N[C@@H] (C) C5=CC=C (C=C5) C6=C (C) N=CS6) =O) C[C@@H] (O) C4) [C@@] (C) (C) C) =O) CC3) =O) CC2) (C) C1) C7=CC=C (Cl) C=C7) N8CCN (CC8) C9=CC=C (C (NS (=O) (=O) C%10=CC (S (C (F) (F) F) (=O) =O) =C (N[C@H] (CCN%11[C@@]%12 (C[C@] (C%11) (OC%12) [H]) [H]) CSC%13=CC=CC=C%13) C=C%10) =O) C=C9

Molecular Formula

C83H105ClF3N13O11S4

Molecular Weight

1681.51

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

CAS Number	2941088-96-4
PubChem CID	169938320
IUPAC Name	(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular Formula	C83H105ClF3N13O11S4
Molecular Weight	1681.5
XLogP	10.8
Topological Polar Surface Area	340
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	29
Heavy Atom Count	115
Formal Charge	0
Complexity	3530

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CCN(CC4)CC(=O)N5CCN(CC5)C[C@@]6(CCC(=C(C6)CN7CCN(CC7)C8=CC=C(C=C8)C(=O)NS(=O)(=O)C9=CC(=C(C=C9)N[C@H](CCN1C[C@H]2C[C@@H]1CO2)CSC1=CC=CC=C1)S(=O)(=O)C(F)(F)F)C1=CC=C(C=C1)Cl)C)O

InChI

InChI=1S/C83H105ClF3N13O11S4/c1-55(57-12-14-59(15-13-57)76-56(2)88-54-113-76)89-79(105)72-43-66(101)47-100(72)80(106)77(81(3,4)5)91-74(102)49-94-30-32-95(33-31-94)50-75(103)98-40-36-96(37-41-98)53-82(6)28-26-70(58-16-20-62(84)21-17-58)61(45-82)46-93-34-38-97(39-35-93)64-22-18-60(19-23-64)78(104)92-115(109,110)69-24-25-71(73(44-69)114(107,108)83(85,86)87)90-63(52-112-68-10-8-7-9-11-68)27-29-99-48-67-42-65(99)51-111-67/h7-25,44,54-55,63,65-67,72,77,90,101H,26-43,45-53H2,1-6H3,(H,89,105)(H,91,102)(H,92,104)/t55-,63+,65+,66+,67+,72-,77+,82+/m0/s1

InChIKey

BSXCOLDAQWGIQN-ZNQYNWELSA-N

Chemical Structure

2D Structure

CAS: 2941088-96-4

CID: 169938320

Formula: C83H105ClF3N13O11S4

MW: 1681.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1681.5
XLogP3	10.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	29
Exact Mass	1679.6579981
Monoisotopic Mass	1679.6579981
Topological Polar Surface Area	340 Å²
Heavy Atom Count	115
Formal Charge	0
Complexity	3530
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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C04930	WH244

WH244

Chemical Information

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