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ML 120B dihydrochloride

CAT: 0013-GTR19190068Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190068Size:2 mg
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Description
MLN120B dihydrochloride is a potent, orally bioavailable IKKβ inhibitor with a 60 nM IC50, competitively binding ATP. It demonstrates efficacy in suppressing multiple myeloma cell growth in both in vitro and in vivo models, supporting its research utility in oncology and inflammatory diseases like rheumatoid arthritis.
CAS Number
1782573-78-7
Field of Research
Signal Transduction
Smiles
O=C (C1=CC=CN=C1C) NC2=C (C (Cl) =CC3=C2NC4=C3C=CN=C4) OC.Cl.Cl
Molecular Formula
C19H17Cl3N4O2
Molecular Weight
439.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ML 120B dihydrochloride
CAS Number1782573-78-7
PubChem CID90488985
IUPAC NameN-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methylpyridine-3-carboxamide;dihydrochloride
Molecular FormulaC19H17Cl3N4O2
Molecular Weight439.7
Topological Polar Surface Area79.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity522
SMILES
CC1=C(C=CC=N1)C(=O)NC2=C3C(=CC(=C2OC)Cl)C4=C(N3)C=NC=C4.Cl.Cl
InChI
InChI=1S/C19H15ClN4O2.2ClH/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16;;/h3-9,23H,1-2H3,(H,24,25);2*1H
InChIKey
AWKOVWFBTRXQLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML 120B dihydrochloride
CAS: 1782573-78-7
CID: 90488985
Formula: C19H17Cl3N4O2
MW: 439.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass438.041709
Monoisotopic Mass438.041709
Topological Polar Surface Area79.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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