General Information of the Compound
Compound ID
CP0580152
Compound Name
CHEMBL5169576
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Formula
C26H27ClN6O4
Molecular Weight
522.993
Canonical SMILES
CNc1ncc2cc(-c3ccc(cc3Cl)-c3nc(C)ccc3OC)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
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InChI
InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-
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InChIKey
SPYPSRDGJWPJCB-VVOJOOEHSA-N
Physicochemical Property
logP
3.23282
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
126.41
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
37

"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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ChEMBL ID
CHEMBL5169576
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: PT01046, Serine/threonine-protein kinase SIK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 84000 nM
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