General Information of the Compound
Compound ID
CP0297493
Compound Name
(R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
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Structure
Formula
C15H13N3OS
Molecular Weight
283.356
Canonical SMILES
C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
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InChI
InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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InChIKey
BKMFUDJYEMHEKH-MRVPVSSYSA-N
Physicochemical Property
logP
2.9933
Rotatable Bonds
0
Heavy Atom Count
20
Polar Areas
54.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 44517741
SID: 85852971
ChEMBL ID
CHEMBL561334
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: PT01231, MAP kinase-activated protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM