General Information of the Compound
Compound ID
CP0409040
Compound Name
2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
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Synonyms
ACA
ACAA
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Structure
Formula
C21H23NO3
Molecular Weight
337.419
Canonical SMILES
CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1
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InChI
InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
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InChIKey
GAMRBCZMOOMBSQ-CCEZHUSRSA-N
CAS
110683-10-8
Physicochemical Property
logP
4.7694
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
66.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 5353376
SID: 15075387
ChEMBL ID
CHEMBL173443
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: PT04908, Transient receptor potential cation channel subfamily M member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 320 nM
   TI
   LI
   LO
   TS
2
IC50 = 1700 nM
   TI
   LI
   LO
   TS
3
IC50 = 4500 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS
Protein ID: PT03065, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3900 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 3900 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ACAA )
Drug Name ACAA
Target(s)
Long transient receptor potential channel 2 (TRPM2)
Blocker (channel blocker)
Short transient receptor potential channel 3 (TRPC3)
Blocker (channel blocker)
Short transient receptor potential channel 6 (TRPC6)
Blocker (channel blocker)
Long transient receptor potential channel 8 (TRPM8)
Blocker (channel blocker)