General Information of the Compound
Compound ID
CP0339370
Compound Name
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-nitrofuran-2-carboxylate
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Structure
Formula
C16H11N3O7S
Molecular Weight
389.345
Canonical SMILES
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(o3)[N+]([O-])=O)co2)n1
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InChI
InChI=1S/C16H11N3O7S/c1-9-4-5-17-16(18-9)27-8-10-6-11(20)13(7-24-10)26-15(21)12-2-3-14(25-12)19(22)23/h2-7H,8H2,1H3
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InChIKey
WCBHRNBEFFINST-UHFFFAOYSA-N
Physicochemical Property
logP
2.75092
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
138.57
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
10
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: 46905022
ChEMBL ID
CHEMBL2158340
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 79000 nM
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