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AEE-788

CAT: 0013-GTR19161867-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161867-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, orally bioavailable dual EGFR/VEGFR receptor tyrosine kinase inhibitor with IC50 of 2, 6, 77 and 59 nM for EGFR, ErbB2, KDR and Flt-1, respectively; inhibits growth factor-induced EGFR and ErbB2 phosphorylation in cells with IC50 of 11 and 220 nM, respectively, demonstrates antiproliferative activity against a range of EGFR and ErbB2-overexpressing cell lines; shows antitumor and antiangiogenic activity in vivo.Brain Cancer Phase 2 Discontinued.
CAS Number
497839-62-0
Product Name Alternative
AEE 788 | AEE788 | NVP-AEE 788
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
C[C@@H] (NC1=C2C (NC (C3=CC=C (CN4CCN (CC) CC4) C=C3) =C2) =NC=N1) C5=CC=CC=C5
Molecular Formula
C27H32N6
Molecular Weight
440.5832
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[ (4-ethyl-1-piperazinyl) methyl]phenyl]-N-[ (1R) -1-phenylethyl]-

Chemical Information

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine

AEE788 is a 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine which adopts an R-configuration. It is a potent inhibitor of human EGFR, VEGFR and HER2 receptor tyrosine kinases and exhibits anticancer and antiangiogenic activity. It has a role as an antineoplastic agent, a trypanocidal drug, an angiogenesis inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an epidermal growth factor receptor antagonist.

CAS Number497839-62-0
PubChem CID10297043
IUPAC Name6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Molecular FormulaC27H32N6
Molecular Weight440.6
XLogP4.6
Topological Polar Surface Area60.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity579
SMILES
CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4N[C@H](C)C5=CC=CC=C5
InChI
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKey
OONFNUWBHFSNBT-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of 6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CAS: 497839-62-0
CID: 10297043
Formula: C27H32N6
MW: 440.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.6
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass440.26884505
Monoisotopic Mass440.26884505
Topological Polar Surface Area60.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity579
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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