General Information of the Compound
Compound ID
CP0326334
Compound Name
10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11,13,15,19,21-octaen-17-one
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Structure
Formula
C17H15N5O2
Molecular Weight
321.34
Canonical SMILES
O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccccc12
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InChI
InChI=1S/C17H15N5O2/c23-17-12-5-1-2-7-14(12)24-10-4-9-22-11-18-21-16(22)13-6-3-8-15(19-13)20-17/h1-3,5-8,11H,4,9-10H2,(H,19,20,23)
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InChIKey
ZWAJXTZDBJPROT-UHFFFAOYSA-N
Physicochemical Property
logP
2.3749
Rotatable Bonds
0
Heavy Atom Count
24
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 155534100
ChEMBL ID
CHEMBL4470285
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: PT01533, Mitogen-activated protein kinase kinase kinase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 6065 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 161 nM