General Information of the Compound
Compound ID
CP0392613
Compound Name
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 2,7,7-trimethyl-5-oxo-4-quinolin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
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Structure
Formula
C33H41N3O5
Molecular Weight
559.707
Canonical SMILES
CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c1ccc2ccccc2n1)C(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C
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InChI
InChI=1S/C33H41N3O5/c1-20-27(30(38)40-19-21-13-15-36(16-14-21)31(39)41-32(2,3)4)29(24-12-11-22-9-7-8-10-23(22)35-24)28-25(34-20)17-33(5,6)18-26(28)37/h7-12,21,29,34H,13-19H2,1-6H3
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InChIKey
YHGBNGRJKXUOQF-UHFFFAOYSA-N
Physicochemical Property
logP
6.0291
Rotatable Bonds
4
Heavy Atom Count
41
Polar Areas
97.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 145979748
ChEMBL ID
CHEMBL4282180
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 = 330 nM
   TI
   LI
   LO
   TS