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ML307

CAT: 0804-HY-157728-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-157728-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML307 is a potent, sub-micromolar, first-in-class Ubc13 enzyme activity inhibitor with an IC50 of 781 nM. ML307 has the potential for immunomodulation and inflammation research[1].
CAS Number
3058650-52-2
UNSPSC
12352005
Target
E1/E2/E3 Enzyme
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ml307.html
Purity
99.10
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NCC1CCN(CC2=CC(Cl)=CC=C2)CC1)[C@@H]3CCCN(C4=NC=NC5=C4N=C6CCCCN65)C3
Molecular Formula
C28H36ClN7O
Molecular Weight
522.08
References & Citations
[1]Robert Ardecky, et al. Selective UBC 13 Inhibitors. Bethesda (MD) : National Center for Biotechnology Information (US) ; 2010.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
CAS Number3058650-52-2
PubChem CID56639529
IUPAC Name(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
Molecular FormulaC28H36ClN7O
Molecular Weight522.1
XLogP3.9
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity765
SMILES
C1CCN2C(=NC3=C2N=CN=C3N4CCC[C@H](C4)C(=O)NCC5CCN(CC5)CC6=CC(=CC=C6)Cl)C1
InChI
InChI=1S/C28H36ClN7O/c29-23-7-3-5-21(15-23)17-34-13-9-20(10-14-34)16-30-28(37)22-6-4-11-35(18-22)26-25-27(32-19-31-26)36-12-2-1-8-24(36)33-25/h3,5,7,15,19-20,22H,1-2,4,6,8-14,16-18H2,(H,30,37)/t22-/m1/s1
InChIKey
TUGWBCJDBJHRHT-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of (3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
CAS: 3058650-52-2
CID: 56639529
Formula: C28H36ClN7O
MW: 522.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.1
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass521.2669865
Monoisotopic Mass521.2669865
Topological Polar Surface Area79.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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