General Information of the Compound
Compound ID
CP0707857
Compound Name
4-Methylcarbamoyl-benzenesulfonic acid 4-(2-nitro-vinyl)-phenyl ester
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Structure
Formula
C16H14N2O6S
Molecular Weight
362.363
Canonical SMILES
CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
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InChI
InChI=1S/C16H14N2O6S/c1-17-16(19)13-4-8-15(9-5-13)25(22,23)24-14-6-2-12(3-7-14)10-11-18(20)21/h2-11H,1H3,(H,17,19)/b11-10+
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InChIKey
IVVVNPXXLPLCJM-ZHACJKMWSA-N
Physicochemical Property
logP
2.0613
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
115.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 14862533
ChEMBL ID
CHEMBL74432
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 400 nM
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