AEE-788

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: F9JLR95I3I

Structure
InChI Key OONFNUWBHFSNBT-HXUWFJFHSA-N
Smile CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N6
Molecular Weight 440.6
AlogP 4.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 60.08
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 2 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 740 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 13-18 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 59 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 1 D005909 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 40629
ChEMBL CHEMBL587723
DrugBank DB12558
FDA SRS F9JLR95I3I
Guide to Pharmacology 7643
PDB AEE
PubChem 10297043
SureChEMBL SCHEMBL613756
ZINC ZINC000022453679
CONTENTS