General Information of the Compound
Compound ID
CP0078259
Compound Name
17,20,23-trimethyl-4,14,17,20,23,26-hexaazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
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Structure
Formula
C31H36N6O2
Molecular Weight
524.669
Canonical SMILES
CN1CCN(C)CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCN(C)CC1)c1ccccc31)c1ccccc21
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InChI
InChI=1S/C31H36N6O2/c1-33-12-14-34(2)16-18-36-20-24(22-8-4-6-10-26(22)36)28-29(31(39)32-30(28)38)25-21-37(19-17-35(3)15-13-33)27-11-7-5-9-23(25)27/h4-11,20-21H,12-19H2,1-3H3,(H,32,38,39)
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InChIKey
DQVPZOKGUAQGTM-UHFFFAOYSA-N
Physicochemical Property
logP
2.9722
Rotatable Bonds
0
Heavy Atom Count
39
Polar Areas
65.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 10229967
SID: 15230949
ChEMBL ID
CHEMBL103628
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: PT01495, Protein kinase C beta type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 82 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 27 nM
2 IC50 = 31 nM