MS105

CAT: 0804-HY-171830-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-171830-04Size:25 mg

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Description

MS105 (YX39-105) is an orally active and selective protein tyrosine kinase 6 (PTK6) PROTAC degrader. MS105 recruits VHL E3 ligase via the VHL ligand moiety to promote PTK6 ubiquitination and proteasomal degradation, inhibiting breast cancer cell proliferation, migration, and inducing apoptosis. MS105 is promising for research of breast cancer. (Pink: BRK inhibitor P21d hydrochloride ; Black: linker (HY-W105727) ; Blue: (S, R, S) -AHPC (HY-125845) )[2].

CAS Number

2408339-39-7

Product Name Alternative

YX39-105

UNSPSC

12352005

Target

Apoptosis; PROTACs; Tyrosinase

Related Pathways

Apoptosis; Metabolic Enzyme/Protease; PROTAC

Applications

Cancer-Kinase/protease

Field of Research

Cancer

Smiles

O=C([C@H]1N(C([C@@H](NC(CCCCCCCCNC(CN2CCN(C(C3=CC=C(NC4=NC(C5CC5)=CN6C4=NC=C6C7=CNN=C7)C(F)=C3)=O)CC2)=O)=O)C(C)(C)C)=O)C[C@H](O)C1)NCC8=CC=C(C9=C(C)N=CS9)C=C8

Molecular Formula

C56H70FN13O6S

Molecular Weight

1072.30

References & Citations

[1]Martinez C, et al. A PROTAC degrader suppresses oncogenic functions of PTK6, inducing apoptosis of breast cancer cells. Cell Chem Biol. 2025 Feb 20;32 (2) :255-266.e8.|[2]Jian Jin, et al. Protein tyrosine kinase 6 (ptk6) degradation / disruption compounds and methods of use. WO2020010204A1. 2020-01-09.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

(2S,4R)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

CAS Number	2408339-39-7
PubChem CID	156701294
IUPAC Name	(2S,4R)-1-[(2S)-2-[9-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular Formula	C56H70FN13O6S
Molecular Weight	1072.3
XLogP	6.5
Topological Polar Surface Area	263
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	23
Heavy Atom Count	77
Formal Charge	0
Complexity	1970

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)C(=O)C5=CC(=C(C=C5)NC6=NC(=CN7C6=NC=C7C8=CNN=C8)C9CC9)F)O

InChI

InChI=1S/C56H70FN13O6S/c1-35-49(77-34-61-35)38-14-12-36(13-15-38)27-60-53(74)45-26-41(71)31-70(45)55(76)50(56(2,3)4)66-47(72)11-9-7-5-6-8-10-20-58-48(73)33-67-21-23-68(24-22-67)54(75)39-18-19-43(42(57)25-39)64-51-52-59-30-46(40-28-62-63-29-40)69(52)32-44(65-51)37-16-17-37/h12-15,18-19,25,28-30,32,34,37,41,45,50,71H,5-11,16-17,20-24,26-27,31,33H2,1-4H3,(H,58,73)(H,60,74)(H,62,63)(H,64,65)(H,66,72)/t41-,45+,50-/m1/s1

InChIKey

BVUCYUHIVLTURA-VTRKIVCCSA-N

Chemical Structure

2D Structure

CAS: 2408339-39-7

CID: 156701294

Formula: C56H70FN13O6S

MW: 1072.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1072.3
XLogP3	6.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	23
Exact Mass	1071.52767634
Monoisotopic Mass	1071.52767634
Topological Polar Surface Area	263 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1970
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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