General Information of the Compound
Compound ID
CP0283896
Compound Name
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
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Synonyms
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
877636-42-5
AB00687545-01
AC1OHVTH
AKOS016372065
AOB1262
AS-16633
BCP28945
BDBM50393964
CHEBI:92965
CHEMBL2158347
CS-0026651
F2510-0124
GTPL6282
HY-103254
J3.654.307H
MCULE-7007021256
ML 221
ML-221
ML221
MLS-0437359.0001
MLS-0437359.0002
MLS003389520
MolPort-003-127-646
SB19613
SCHEMBL17326564
SMR002078184
SR-01000020403
SR-01000020403-1
ZINC4377282
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
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Structure
Formula
C17H11N3O6S
Molecular Weight
385.357
Canonical SMILES
[O-][N+](=O)c1ccc(cc1)C(=O)Oc1coc(CSc2ncccn2)cc1=O
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InChI
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
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InChIKey
UASIRTUMPRQVFY-UHFFFAOYSA-N
Physicochemical Property
logP
2.8495
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
125.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
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: 7217941
ChEMBL ID
CHEMBL2158347
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1750 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ML221 )
Drug Name ML221
Target(s)
Apelin receptor (APLNR)
 Target Info 
Antagonist