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Ack1 inhibitor 1

CAT: 0804-HY-149989Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149989Size:1 Each
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Description
Ack1 inhibitor 1 is a potent, selective, and orally active inhibitor of ACK1 kinase with an IC50 value of 2.1 nM. Ack1 inhibitor 1 inhibits the phosphorylation of ACK1 and activation of downstream AKT. Ack1 inhibitor 1 has anti-tumor activity[1].
CAS Number
2924415-92-7
UNSPSC
12352005
Target
Ack1; Akt
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ack1-inhibitor-1.html
Solubility
10 mM in DMSO
Smiles
CN(CC1)CCN1C(C=C2)=CC(OCC)=C2NC3=NC=C4C(N(C[C@@H]5OCCC5)C(C(C6=CC(NC(C7=CC(C(F)(F)F)=CC=C7)=O)=CC=C6)=C4)=O)=N3
Molecular Formula
C39H40F3N7O4
Molecular Weight
727.77
References & Citations
[1]Li Q, et al. Design, Synthesis, and Evaluation of (R) -8- ((Tetrahydrofuran-2-yl) methyl) pyrido[2,3-d]pyrimidin-7-ones as Novel Selective ACK1 Inhibitors to Combat Acquired Resistance to the Third-Generation EGFR Inhibitor. J Med Chem. 2023 May 25;66 (10) :6905-6921.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ack1 inhibitor 1
CAS Number2924415-92-7
PubChem CID170902033
IUPAC NameN-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC39H40F3N7O4
Molecular Weight727.8
XLogP6
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count53
Formal Charge0
Complexity1280
SMILES
CCOC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4C=C(C(=O)N(C4=N3)C[C@H]5CCCO5)C6=CC(=CC=C6)NC(=O)C7=CC(=CC=C7)C(F)(F)F
InChI
InChI=1S/C39H40F3N7O4/c1-3-52-34-22-30(48-16-14-47(2)15-17-48)12-13-33(34)45-38-43-23-27-21-32(37(51)49(35(27)46-38)24-31-11-6-18-53-31)25-7-5-10-29(20-25)44-36(50)26-8-4-9-28(19-26)39(40,41)42/h4-5,7-10,12-13,19-23,31H,3,6,11,14-18,24H2,1-2H3,(H,44,50)(H,43,45,46)/t31-/m1/s1
InChIKey
RONKBVWJPIOCJX-WJOKGBTCSA-N
Chemical Structure
2D Structure
2D structure of Ack1 inhibitor 1
CAS: 2924415-92-7
CID: 170902033
Formula: C39H40F3N7O4
MW: 727.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight727.8
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass727.30938727
Monoisotopic Mass727.30938727
Topological Polar Surface Area112 Ų
Heavy Atom Count53
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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