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NMS-873

CAT: 1568-C12573-02Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C12573-02Size:10 mM / 1 mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1418013-75-8
SKU
C12573-5mg
Target
P97
Applications
Ubiquitin
Smiles
CC1=C (C=CC (=C1) OCC2=NN=C (N2C3=CN=CC=C3) SC4CCCC4) C5=CC=C (C=C5) S (=O) (=O) C
Molecular Formula
C27H28N4O3S2
Additionnal Information
NMS-873 is an allosteric and specific p97 inhibitor with IC50 of 30 nM that demonstrates potent selectivity for VCP/p97 compared to a panel of other AAA ATPases, Hsp90, and 53 additional analyzed kinases (IC50s >10 μM) .
Storage Conditions
2 years -80 in solvent

Chemical Information

Nms-873

NMS-873 is an organic molecular entity. It has a role as an EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor.

CAS Number1418013-75-8
PubChem CID71521142
IUPAC Name3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
Molecular FormulaC27H28N4O3S2
Molecular Weight520.7
XLogP4.9
Topological Polar Surface Area121
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity795
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CN=CC=C3)SC4CCCC4)C5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKey
UJGTUKMAJVCBIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nms-873
CAS: 1418013-75-8
CID: 71521142
Formula: C27H28N4O3S2
MW: 520.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.7
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass520.16028312
Monoisotopic Mass520.16028312
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity795
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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