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
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- - 495 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 41795 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek1
- - 38088 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 65158 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 2189 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 3534 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - 7979 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 42550 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 9430 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - 21770 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 13638 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR1
- - 16121 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 1091 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 1006 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 28192 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 2-2 403 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 26399 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 9383 - -
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
- 13.1-17.5 17152 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 59 - - -
Enzyme Transferase
- - - - 8.76-52.71
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -11.34-0.59
Other cytosolic protein
- - 495 - -

Indications

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