MS182

CAT: 0931-T200153-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T200153-01Size:10 mg

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CAS Number

3034773-62-8

Target

MDM-2/p53

Related Pathways

Apoptosis

Bioactivity

MS182 (compound 11), an acetylation targeting chimera (AceTAC), incorporates p53 Y220C stabilizers with p300/CBP binders, connected via a linker. This design enables MS182 to selectively form a ternary complex with p300/CBP acetyltransferase and the mutant p53 Y220C, subsequently catalyzing specific acetylation of lysine at position 382 in a time- and concentration-dependent manner, achieving an ACE 50 of 1.52 μM. Additionally, MS182 demonstrated significant bioavailability in mice, with GI 50 values recorded at 2.16 μM for BxPC3 (p53 Y220C/-) and 1.83 μM for NUGC (p53 Y220C/+) .

Smiles

O=C(NCCOC1=CC=C(C=C1F)CCC2=NC=3C=C(C=CC3N2CCN4CCOCC4)C=5C(=NOC5C)C)CCOCCOCCOCCNCC=6C=CC7=C(C6)C=8C=CC(=CC8N7CC)C=9SC=C(C9)C

Molecular Formula

C57H68FN7O7S

Molecular Weight

1014.26

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

CID 171506709

CAS Number	3034773-62-8
PubChem CID	171506709
IUPAC Name	N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide
Molecular Formula	C57H68FN7O7S
Molecular Weight	1014.3
XLogP	7.5
Topological Polar Surface Area	168
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	27
Heavy Atom Count	73
Formal Charge	0
Complexity	1630

SMILES

CCN1C2=C(C=C(C=C2)CNCCOCCOCCOCCC(=O)NCCOC3=C(C=C(C=C3)CCC4=NC5=C(N4CCN6CCOCC6)C=CC(=C5)C7=C(ON=C7C)C)F)C8=C1C=C(C=C8)C9=CC(=CS9)C

InChI

InChI=1S/C57H68FN7O7S/c1-5-64-50-12-6-43(33-47(50)46-11-9-44(36-52(46)64)54-32-39(2)38-73-54)37-59-17-24-68-29-31-70-30-28-67-23-16-56(66)60-18-25-71-53-14-7-42(34-48(53)58)8-15-55-61-49-35-45(57-40(3)62-72-41(57)4)10-13-51(49)65(55)20-19-63-21-26-69-27-22-63/h6-7,9-14,32-36,38,59H,5,8,15-31,37H2,1-4H3,(H,60,66)

InChIKey

XIVRYAQJOWOMFP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3034773-62-8

CID: 171506709

Formula: C57H68FN7O7S

MW: 1014.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1014.3
XLogP3	7.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	27
Exact Mass	1013.48849687
Monoisotopic Mass	1013.48849687
Topological Polar Surface Area	168 Å²
Heavy Atom Count	73
Formal Charge	0
Complexity	1630
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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MS182

Chemical Information

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