General Information of the Compound
Compound ID
CP0967195
Compound Name
12-Chloro-6,6-dioxo-5,6-dihydro-6lambda6-thia-4,5-diaza-chrysene-9-carboxylicacidpyrrolidin-3-ylester
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Structure
Formula
C20H16ClN3O4S
Molecular Weight
429.885
Canonical SMILES
O=C(OC1CCNC1)c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2(=O)=O
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InChI
InChI=1S/C20H16ClN3O4S/c21-16-9-15-14-8-11(20(25)28-12-5-7-22-10-12)3-4-17(14)29(26,27)24-19(15)18-13(16)2-1-6-23-18/h1-4,6,8-9,12,22,24H,5,7,10H2
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InChIKey
HHHISKQATYFMSQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.1881
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
97.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 68190293
ChEMBL ID
CHEMBL3939556
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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