General Information of the Compound
Compound ID
CP0489079
Compound Name
3-(cyclopropylmethoxy)-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
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Structure
Formula
C22H29N3O5S
Molecular Weight
447.557
Canonical SMILES
CC(C)(CC\C=C\Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
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InChI
InChI=1S/C22H29N3O5S/c1-22(2,12-4-3-5-13-25-14-11-20(26)23-21(25)27)24-31(28,29)19-8-6-7-18(15-19)30-16-17-9-10-17/h3,5-8,11,14-15,17,24H,4,9-10,12-13,16H2,1-2H3,(H,23,26,27)/b5-3+
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InChIKey
GTLFCAZXIQTPAX-HWKANZROSA-N
Physicochemical Property
logP
2.4189
Rotatable Bonds
11
Heavy Atom Count
31
Polar Areas
110.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 60154848
SID: 144085779
ChEMBL ID
CHEMBL2147979
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: PT02364, Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000162 HeLa S3 Homo sapiens (Human)  1
1
EC50 = 71 nM
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