General Information of the Compound
Compound ID
CP0220824
Compound Name
[2-[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
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Structure
Formula
C25H28N4O4S
Molecular Weight
480.59
Canonical SMILES
CCN(Cc1ccc(cc1)C(=O)N1CCc2ccc(OS(N)(=O)=O)cc2C1)Cc1ccccn1
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InChI
InChI=1S/C25H28N4O4S/c1-2-28(18-23-5-3-4-13-27-23)16-19-6-8-21(9-7-19)25(30)29-14-12-20-10-11-24(15-22(20)17-29)33-34(26,31)32/h3-11,13,15H,2,12,14,16-18H2,1H3,(H2,26,31,32)
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InChIKey
QVXMVMXYAKQLMU-UHFFFAOYSA-N
Physicochemical Property
logP
2.8845
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
105.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 122191773
ChEMBL ID
CHEMBL3622364
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: PT01689, Steryl-sulfatase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 300 nM
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