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NL-103

CAT: 0013-GTR19209795-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209795-02Size:50 mg
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Description
NL-103 is a novel dual-targeting small molecule inhibitor combining structural features of vismodegib and vorinostat. It simultaneously inhibits histone deacetylases (HDACs) and the Hedgehog pathway, effectively overcoming vismodegib resistance caused by Smoothened mutations and downregulating Gli2 expression. This compound is a promising candidate for research in oncology, particularly for studying resistant cancers in both in vitro and in vivo models.
CAS Number
1788896-33-2
Field of Research
Epigenetics & Chromatin, Molecular Biology, Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
Smiles
N (C (=O) C1=CC (Cl) =CC=C1) C2=CC (NC (=O) C=3C=CC (NCCCCCCC (NO) =O) =NC3) =CC=C2Cl
Molecular Formula
C26H27Cl2N5O4
Molecular Weight
544.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 154731033
CAS Number1788896-33-2
PubChem CID154731033
IUPAC NameN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[[7-(hydroxyamino)-7-oxoheptyl]amino]pyridine-3-carboxamide
Molecular FormulaC26H27Cl2N5O4
Molecular Weight544.4
XLogP4.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity746
SMILES
C1=CC(=CC(=C1)Cl)C(=O)NC2=C(C=CC(=C2)NC(=O)C3=CN=C(C=C3)NCCCCCCC(=O)NO)Cl
InChI
InChI=1S/C26H27Cl2N5O4/c27-19-7-5-6-17(14-19)25(35)32-22-15-20(10-11-21(22)28)31-26(36)18-9-12-23(30-16-18)29-13-4-2-1-3-8-24(34)33-37/h5-7,9-12,14-16,37H,1-4,8,13H2,(H,29,30)(H,31,36)(H,32,35)(H,33,34)
InChIKey
RJWLMMYFBDEKDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 154731033
CAS: 1788896-33-2
CID: 154731033
Formula: C26H27Cl2N5O4
MW: 544.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.4
XLogP34.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass543.1440097
Monoisotopic Mass543.1440097
Topological Polar Surface Area132 Ų
Heavy Atom Count37
Formal Charge0
Complexity746
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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