General Information of the Compound
Compound ID
CP0966698
Compound Name
9-Chloro-6,6-dioxo-5,6-dihydro-6lambda6-thia-4,5-diaza-chrysene-12-carbonitrile
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Structure
Formula
C16H8ClN3O2S
Molecular Weight
341.779
Canonical SMILES
N#Cc1cc2c(c3ncccc13)NS(=O)(=O)c1ccc(Cl)cc1-2
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InChI
InChI=1S/C16H8ClN3O2S/c17-10-3-4-14-12(7-10)13-6-9(8-18)11-2-1-5-19-15(11)16(13)20-23(14,21)22/h1-7,20H
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InChIKey
RZAKIQKQNBYJQY-UHFFFAOYSA-N
Physicochemical Property
logP
3.54108
Rotatable Bonds
0
Heavy Atom Count
23
Polar Areas
82.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 60164438
SID: 144112024
ChEMBL ID
CHEMBL3904222
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 25000 nM
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