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NNMT-IN-6

CAT: 0804-HY-138993-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-138993-01Size:500 µg
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Description
NNMT-IN-6 (compound 78) is a potent nicotinamide N-methyltransferase (NNMT) inhibitor with an IC50 of 1.41 μM and a Kd of 5.6 μM. NNMT-IN-6 shows an inhibitory effect on the cell proliferation of the HSC-2 human oral cancer cell line[1].
CAS Number
2368247-39-4
UNSPSC
12352005
Target
Amine N-methyltransferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/nnmt-in-6.html
Smiles
NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CN(CC(C=C4)=CC5=C4C=CC=C5)CC[C@@H](C(O)=O)N)O3
Molecular Formula
C25H29N7O5
Molecular Weight
507.54
References & Citations
[1]Gao Y, et al. Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT) with Enhanced Activity. J Med Chem. 2019 Jul 25;62 (14) :6597-6614.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bisubstrate Inhibitor 78
CAS Number2368247-39-4
PubChem CID155524064
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(naphthalen-2-ylmethyl)amino]butanoic acid
Molecular FormulaC25H29N7O5
Molecular Weight507.5
XLogP-1.4
Topological Polar Surface Area186
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity780
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C25H29N7O5/c26-17(25(35)36)7-8-31(10-14-5-6-15-3-1-2-4-16(15)9-14)11-18-20(33)21(34)24(37-18)32-13-30-19-22(27)28-12-29-23(19)32/h1-6,9,12-13,17-18,20-21,24,33-34H,7-8,10-11,26H2,(H,35,36)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1
InChIKey
FISQGTLCZLBIAR-XCPBYIKRSA-N
Chemical Structure
2D Structure
2D structure of Bisubstrate Inhibitor 78
CAS: 2368247-39-4
CID: 155524064
Formula: C25H29N7O5
MW: 507.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.5
XLogP3-1.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass507.22301705
Monoisotopic Mass507.22301705
Topological Polar Surface Area186 Ų
Heavy Atom Count37
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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