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A-1210477

CAT: 0957-S7790-02Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S7790-02Size:25 mg
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Description
A-1210477 is a potent and selective MCL-1 inhibitor with Ki and IC50 of 0.454 nM and 26.2 nM, respectively, >100-fold selectivity over other Bcl-2 family members.
CAS Number
1668553-26-1
Target
Bcl-2
Activity
Apoptosis
Molecular Formula
C46H55N7O7S
Storage Conditions
2 years -80 in solvent

Chemical Information

A-1210477

an MCL-1 inhibitor; structure in first source

CAS Number1668553-26-1
PubChem CID66575373
IUPAC Name7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
Molecular FormulaC46H55N7O7S
Molecular Weight850.0
XLogP3.6
Topological Polar Surface Area143
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count61
Formal Charge0
Complexity1500
SMILES
CC1=NN(C(=C1C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCOCC6)COC7=CC=C(C=C7)N8CCN(CC8)S(=O)(=O)N(C)C)C
InChI
InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
InChIKey
XMVAWGSQPHFXKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-1210477
CAS: 1668553-26-1
CID: 66575373
Formula: C46H55N7O7S
MW: 850.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight850.0
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass849.38836829
Monoisotopic Mass849.38836829
Topological Polar Surface Area143 Ų
Heavy Atom Count61
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS131280-01A-1210477
BA166475-01A 1210477
A15545-50A-1210477 50mg

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