General Information of the Compound
Compound ID
CP0498530
Compound Name
N-(1-benzylpiperidin-4-yl)-5-chloro-1H-indazol-3-amine
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Structure
Formula
C19H21ClN4
Molecular Weight
340.858
Canonical SMILES
Clc1ccc2[nH]nc(NC3CCN(Cc4ccccc4)CC3)c2c1
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InChI
InChI=1S/C19H21ClN4/c20-15-6-7-18-17(12-15)19(23-22-18)21-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,21,22,23)
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InChIKey
FJMBKHDFFMUSOL-UHFFFAOYSA-N
Physicochemical Property
logP
4.2928
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
43.95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 44405477
ChEMBL ID
CHEMBL197485
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  2
1
IC50 = 850 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS