General Information of the Compound
Compound ID
CP0392629
Compound Name
pyrazin-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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Structure
Formula
C24H24BrN3O3
Molecular Weight
482.378
Canonical SMILES
CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c1cccc(Br)c1)C(=O)OCc1cnccn1
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InChI
InChI=1S/C24H24BrN3O3/c1-14-20(23(30)31-13-17-12-26-7-8-27-17)21(15-5-4-6-16(25)9-15)22-18(28-14)10-24(2,3)11-19(22)29/h4-9,12,21,28H,10-11,13H2,1-3H3
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InChIKey
WNOCEGKGQLQMKE-UHFFFAOYSA-N
Physicochemical Property
logP
4.5865
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
81.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145989833
ChEMBL ID
CHEMBL4292016
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04100, Neurogenic locus notch homolog protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 860 nM
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