General Information of the Compound
Compound ID
CP0399180
Compound Name
3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
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Structure
Formula
C10H11N3OS
Molecular Weight
221.285
Canonical SMILES
Cc1nn(C)c2[nH]c(=O)c3CSCc3c12
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InChI
InChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
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InChIKey
NLYHUQDZTGYOSR-UHFFFAOYSA-N
Physicochemical Property
logP
1.31682
Rotatable Bonds
0
Heavy Atom Count
15
Polar Areas
50.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 135875692
ChEMBL ID
CHEMBL446861
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: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 92.7 nM
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