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Aurora inhibitor 1

CAT: 0804-HY-111506Size: 1 EachDry Ice: NoHazardous: No
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Description
Aurora inhibitor 1 is a potent Aurora inhibitor with an IC50 of ≤ 4 nM and ≤13 nM for Aurora A and Aurora B kinase, respectively[1].
CAS Number
2227019-45-4
UNSPSC
12352005
Target
Aurora Kinase
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Aurora_inhibitor_1.html
Solubility
10 mM in DMSO
Smiles
CC(N=C1NC2=CC(C(C3=CC=CC=N3)NC(C)(C)C)=NS2)=CN4C1=NC=C4C5=CNN=C5
Molecular Formula
C23H25N9S
Molecular Weight
459.57
References & Citations
[1]Yu T, et al. Discovery of a highly potent orally bioavailable imidazo-[1, 2-a]pyrazine Aurora inhibitor. Bioorg Med Chem Lett. 2018 May 1;28 (8) :1397-1403.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Aurora A; Aurora B

Chemical Information

Aurora inhibitor 1
CAS Number2227019-45-4
PubChem CID51003133
IUPAC Name3-[(tert-butylamino)-pyridin-2-ylmethyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
Molecular FormulaC23H25N9S
Molecular Weight459.6
XLogP3.4
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity646
SMILES
CC1=CN2C(=CN=C2C(=N1)NC3=CC(=NS3)C(C4=CC=CC=N4)NC(C)(C)C)C5=CNN=C5
InChI
InChI=1S/C23H25N9S/c1-14-13-32-18(15-10-26-27-11-15)12-25-22(32)21(28-14)29-19-9-17(31-33-19)20(30-23(2,3)4)16-7-5-6-8-24-16/h5-13,20,30H,1-4H3,(H,26,27)(H,28,29)
InChIKey
QTTGVGLTCILDCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aurora inhibitor 1
CAS: 2227019-45-4
CID: 51003133
Formula: C23H25N9S
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass459.19536301
Monoisotopic Mass459.19536301
Topological Polar Surface Area137 Ų
Heavy Atom Count33
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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