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Ack1 inhibitor 2

CAT: 0804-HY-160635Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160635Size:1 Each
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Description
Ack1 inhibitor 2 (Example 259) is an Ack1 inhibitor (IC50: 0.46 μM) [1].
CAS Number
1196392-26-3
UNSPSC
12352005
Target
Ack1
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ack1-inhibitor-2.html
Solubility
10 mM in DMSO
Smiles
NC1=NC=CN2C1=C(C3=CC(N)=C(C=C3)OC4=CC=CC=C4)N=C2[C@H]5C[C@@](O)(C5)C
Molecular Formula
C23H23N5O2
Molecular Weight
401.46
References & Citations
[1]Andrew P. Crew, et al. Substituted imidazopyr- and imidazotri-azines. Patent. US20090286768.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ack1 inhibitor 2
CAS Number1196392-26-3
PubChem CID44539098
IUPAC Name3-[8-amino-1-(3-amino-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
Molecular FormulaC23H23N5O2
Molecular Weight401.5
XLogP3.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity594
SMILES
CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC(=C(C=C4)OC5=CC=CC=C5)N)O
InChI
InChI=1S/C23H23N5O2/c1-23(29)12-15(13-23)22-27-19(20-21(25)26-9-10-28(20)22)14-7-8-18(17(24)11-14)30-16-5-3-2-4-6-16/h2-11,15,29H,12-13,24H2,1H3,(H2,25,26)
InChIKey
AFOHUIOGDQPTIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ack1 inhibitor 2
CAS: 1196392-26-3
CID: 44539098
Formula: C23H23N5O2
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass401.18517499
Monoisotopic Mass401.18517499
Topological Polar Surface Area112 Ų
Heavy Atom Count30
Formal Charge0
Complexity594
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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