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Mps1-IN-10

CAT: 0804-HY-165421-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-165421-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mps1-IN-10 (Compound 9) is an inhibitor for Mps1 with an IC50 of 6.4 nM. Mps1-IN-10 inhibits the proliferation of cancer cell MDA-MB-231 with a GI50 of 11 nM. Mps1-IN-10 exhibits anti-tumor efficacy in mice MDA-MB-231 xenograft models[1].
CAS Number
2489220-49-5
UNSPSC
12352005
Target
Mps1
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mps1-in-10.html
Purity
98.20
Smiles
N#CC1=CNC2=NC(NC3=CC=C(N4C(CCC4)=O)C=C3OC)=NC(NC5CCCCC5)=C21
Molecular Formula
C24H27N7O2
Molecular Weight
445.52
References & Citations
[1]Lee Y, et al., X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J Med Chem. 2021 May 27;64 (10) :6985-6995.
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

4-(Cyclohexylamino)-2-[[2-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]amino]-7H-pyrrolo[2,3-D]pyrimidine-5-carbonitrile
CAS Number2489220-49-5
PubChem CID155118903
IUPAC Name4-(cyclohexylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Molecular FormulaC24H27N7O2
Molecular Weight445.5
XLogP3.8
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity736
SMILES
COC1=C(C=CC(=C1)N2CCCC2=O)NC3=NC4=C(C(=CN4)C#N)C(=N3)NC5CCCCC5
InChI
InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30)
InChIKey
LOHMGKJWMIIPRA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Cyclohexylamino)-2-[[2-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]amino]-7H-pyrrolo[2,3-D]pyrimidine-5-carbonitrile
CAS: 2489220-49-5
CID: 155118903
Formula: C24H27N7O2
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass445.22262313
Monoisotopic Mass445.22262313
Topological Polar Surface Area119 Ų
Heavy Atom Count33
Formal Charge0
Complexity736
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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