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Mcl1-IN-14

CAT: 0804-HY-116220Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-116220Size:1 Each
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Description
Mcl1-IN-14 (compound 5) is a reversible covalent inhibitor of Mcl-1 with the activity of inhibiting Mcl-1. Mcl1-IN-14 covalently targets the non-catalytic lysine side chain of Mcl-1 and has higher potency than non-covalent counterparts, which can be used to develop Mcl-1 inhibitory compounds and study related biological phenomena.
CAS Number
2012563-29-8
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Smiles
O=C(O)C(NC1=C2C=CC=C1C3=C(N(N=C3COC4=CC=C(C(C=O)=C4)B(O)O)C)C)=C2CCCOC5=C6C=CC=CC6=CC=C5
Molecular Formula
C35H32BN3O7
Molecular Weight
617.46
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)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CAS Number2012563-29-8
PubChem CID121487978
IUPAC Name7-[3-[(4-borono-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
Molecular FormulaC35H32BN3O7
Molecular Weight617.5
Topological Polar Surface Area147
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1020
SMILES
B(C1=C(C=C(C=C1)OCC2=NN(C(=C2C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O)C)C)C=O)(O)O
InChI
InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42)
InChIKey
RMIRRIJMEIKMFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CAS: 2012563-29-8
CID: 121487978
Formula: C35H32BN3O7
MW: 617.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass617.2333305
Monoisotopic Mass617.2333305
Topological Polar Surface Area147 Ų
Heavy Atom Count46
Formal Charge0
Complexity1020
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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