General Information of the Compound
Compound ID
CP0703997
Compound Name
3-Amino-N-[3-(naphthalen-1-sulfonyl)-1H-indazol-5-yl]-propionamide HCl
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Structure
Formula
C20H19ClN4O3S
Molecular Weight
430.917
Canonical SMILES
Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
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InChI
InChI=1S/C20H18N4O3S.ClH/c21-11-10-19(25)22-14-8-9-17-16(12-14)20(24-23-17)28(26,27)18-7-3-5-13-4-1-2-6-15(13)18;/h1-9,12H,10-11,21H2,(H,22,25)(H,23,24);1H
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InChIKey
GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.258
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
117.94
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 53319444
ChEMBL ID
CHEMBL1642865
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
IC50 = 3.8 nM
   TI
   LI
   LO
   TS
2
Ki = 1.5 nM
   TI
   LI
   LO
   TS