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Mcl1-IN-7

CAT: 0804-HY-123564Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-123564Size:1 Each
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Description
Mcl1-IN-7 (compound 11) is a reversible covalent inhibitor of Mcl-1 with the activity of inhibiting Mcl-1. By covalently targeting the non-catalytic lysine side chain of Mcl-1, it has higher potency than non-covalent counterparts and can be used to develop Mcl-1 inhibitory compounds and study related biological phenomena.
CAS Number
2012563-34-5
UNSPSC
12352005
Target
Bcl-2 Family
Type
Reference compound
Related Pathways
Apoptosis
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/mcl1-in-7.html
Smiles
O=CC1=CC(OCC2=NN(C)C(C)=C2C3=CC=CC4=C3N(C)C(C(O)=O)=C4CCCOC5=CC=CC6=C5C=CC=C6)=CC=C1B(O)O
Molecular Formula
C36H34BN3O7
Molecular Weight
631.48
References & Citations
[1]Inhibition of Mcl-1 through covalent modification of a noncatalytic lysine side chain
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CAS Number2012563-34-5
PubChem CID121487984
IUPAC Name7-[3-[(4-borono-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
Molecular FormulaC36H34BN3O7
Molecular Weight631.5
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1050
SMILES
B(C1=C(C=C(C=C1)OCC2=NN(C(=C2C3=CC=CC4=C3N(C(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O)C)C)C)C=O)(O)O
InChI
InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43)
InChIKey
MUZZYPOVNNFUHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CAS: 2012563-34-5
CID: 121487984
Formula: C36H34BN3O7
MW: 631.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass631.2489806
Monoisotopic Mass631.2489806
Topological Polar Surface Area136 Ų
Heavy Atom Count47
Formal Charge0
Complexity1050
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

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