General Information of the Compound
Compound ID
CP0579384
Compound Name
7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl-(4-methylpiperazin-1-yl)methanone
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Structure
Formula
C22H26N6O3
Molecular Weight
422.489
Canonical SMILES
CN1CCN(CC1)C(=O)c1ccc-2cc1OCCOCCNc1ccn3ncc-2c3n1
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InChI
InChI=1S/C22H26N6O3/c1-26-7-9-27(10-8-26)22(29)17-3-2-16-14-19(17)31-13-12-30-11-5-23-20-4-6-28-21(25-20)18(16)15-24-28/h2-4,6,14-15H,5,7-13H2,1H3,(H,23,25)
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InChIKey
DDXOMWWURGFLKK-UHFFFAOYSA-N
Physicochemical Property
logP
1.6048
Rotatable Bonds
1
Heavy Atom Count
31
Polar Areas
84.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 168287178
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: PT01212, Serine/threonine-protein kinase 17A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 > 45000 nM
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