General Information of the Compound
Compound ID
CP0845880
Compound Name
2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4Hchromene-3-carbonitrile
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Synonyms
1118460-77-7
2-AMINO-5,6,7,8-TETRAHYDRO-4-(4-METHOXYPHENYL)-7-(NAPHTHALEN-1-YL)-5-OXO-4H-CHROMENE-3-CARBONITRILE
2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
AKOS024457635
BCP29137
CS-7960
CTK8E8875
DTXSID80649375
EX-A2602
GTPL4609
HY-10914
J-002643
MolPort-023-276-814
RT-017609
SCHEMBL562822
UCPH 101
UCPH-101
UCPH101
YBMGNDPBARCLFT-UHFFFAOYSA-N
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Structure
Formula
C27H22N2O3
Molecular Weight
422.484
Canonical SMILES
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
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InChI
InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3
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InChIKey
YBMGNDPBARCLFT-UHFFFAOYSA-N
Physicochemical Property
logP
5.05688
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
85.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 25223366
SID: 57573826
ChEMBL ID
CHEMBL474133
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: PT04012, Excitatory amino acid transporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 660 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( UCPH-101 )
Drug Name UCPH-101
Target(s)
Excitatory amino acid transporter 1 (SLC1A3)
 Target Info 
Inhibitor