CEP-11981


Synonyms	BOL-303213X Cep-11981
Status
Molecule Category	Free-form
UNII	J8AY0Z4CBP
EPA CompTox	DTXSID80234942

Structure


InChI Key	AEULIVPVIDOLIN-UHFFFAOYSA-N
Smiles	CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChI	InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H27N7O
Molecular Weight	477.57
AlogP	4.73
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	89.66
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	36.0

Pharmacology

Mechanism of Action	Action	Reference
Tyrosine-protein kinase TIE-2 inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family	-	140	-	-	-
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family	-	48	-	-	-
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family	-	42	-	-	-
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily	-	21	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family	-	13-89	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family	-	71-246	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family	-	5	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family	-	8-37	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family	-	93	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family	-	22-50	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family	-	3-5	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family	-	3-4	-	-	-
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily	-	132	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor	-	-	-	500	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group C Nuclear hormone receptor subfamily 2 group C member 2	-	14	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	8-8	-	-	-	-
Homo sapiens	2-8	3-246	-	-	-
Mus musculus	-	8	-	-	-
Rattus norvegicus	4	-	-	-	-

Target Conservation


Protein: Vascular endothelial growth factor receptor Description: Vascular endothelial growth factor receptor 1 Organism : Homo sapiens P17948 ENSG00000102755











Protein: Vascular endothelial growth factor receptor Description: Vascular endothelial growth factor receptor 3 Organism : Homo sapiens P35916 ENSG00000037280











Protein: Vascular endothelial growth factor receptor Description: Vascular endothelial growth factor receptor 2 Organism : Homo sapiens P35968 ENSG00000128052












Protein: Tyrosine-protein kinase TIE-2 Description: Angiopoietin-1 receptor Organism : Homo sapiens Q02763 ENSG00000120156

Cross References

Resources	Reference
ChEMBL	CHEMBL2010872
FDA SRS	J8AY0Z4CBP
Guide to Pharmacology	8189
PubChem	11751922
SureChEMBL	SCHEMBL2439310

CONTENTS