General Information of the Compound
Compound ID
CP0046660
Compound Name
2-[[(Z)-(6,8-dichloro-2-methoxy-4-oxochromen-3-ylidene)methyl]amino]benzenesulfonamide
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Structure
Formula
C17H14Cl2N2O5S
Molecular Weight
429.281
Canonical SMILES
COC1Oc2c(Cl)cc(Cl)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
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InChI
InChI=1S/C17H14Cl2N2O5S/c1-25-17-11(8-21-13-4-2-3-5-14(13)27(20,23)24)15(22)10-6-9(18)7-12(19)16(10)26-17/h2-8,17,21H,1H3,(H2,20,23,24)/b11-8+
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InChIKey
MHCMIDALKUWNCA-DHZHZOJOSA-N
Physicochemical Property
logP
3.1844
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
107.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 127047466
ChEMBL ID
CHEMBL3800324
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: PT03381, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 880 nM
   TI
   LI
   LO
   TS
2
Ki = 42 nM
   TI
   LI
   LO
   TS
Protein ID: PT04712, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 1840 nM
   TI
   LI
   LO
   TS
2
Ki = 87 nM
   TI
   LI
   LO
   TS