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ML395

CAT: 0931-T28071-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T28071-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1638957-17-1
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
ML395 is a potent, selective PLD2 allosteric inhibitor with potent antiviral activity (IC50 =360 nM) .
Smiles
C(N1C2(CCN(CCNC(=O)C3=CC4=C(C=C3)C=CC=C4)CC2)C(=O)NC1)C=5C=CC=NC5
Molecular Formula
C26H29N5O2
Molecular Weight
443.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide
CAS Number1638957-17-1
PubChem CID73099418
IUPAC NameN-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide
Molecular FormulaC26H29N5O2
Molecular Weight443.5
XLogP2.5
Topological Polar Surface Area77.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity692
SMILES
C1CN(CCC12C(=O)NCN2CC3=CN=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C26H29N5O2/c32-24(23-8-7-21-5-1-2-6-22(21)16-23)28-12-15-30-13-9-26(10-14-30)25(33)29-19-31(26)18-20-4-3-11-27-17-20/h1-8,11,16-17H,9-10,12-15,18-19H2,(H,28,32)(H,29,33)
InChIKey
VBJYNYMKFQGJCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide
CAS: 1638957-17-1
CID: 73099418
Formula: C26H29N5O2
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass443.23212518
Monoisotopic Mass443.23212518
Topological Polar Surface Area77.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity692
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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