General Information of the Compound
Compound ID
CP0883559
Compound Name
N-(3-aminopropyl)-2-{[(3-methylphenyl)methyl]oxy}-N-(2-thienylmethyl)benzamide hydrochloride
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Structure
Formula
C23H27ClN2O2S
Molecular Weight
431.001
Canonical SMILES
Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc2cccs2)c1.Cl
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InChI
InChI=1S/C23H26N2O2S.ClH/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20;/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3;1H
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InChIKey
UDXGBANGPYONOK-UHFFFAOYSA-N
Physicochemical Property
logP
5.04852
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
55.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 16095383
SID: 24741800
ChEMBL ID
CHEMBL3900018
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: 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)  2
1
IC50 = 414 nM
   TI
   LI
   LO
   TS
2
IC50 = 588.84 nM
   TI
   LI
   LO
   TS
Protein ID: PT05529, 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 = 6500 nM
   TI
   LI
   LO
   TS