General Information of the Compound
Compound ID
CP0148894
Compound Name
(3R)-1-[1-Methyl-3-(naphthalen-1-ylsulfonyl)-1H-indazol-5-yl]pyrrolidin-3-amine
    Show/Hide
Structure
Formula
C22H22N4O2S
Molecular Weight
406.511
Canonical SMILES
Cn1nc(c2cc(ccc12)N1CC[C@@H](N)C1)S(=O)(=O)c1cccc2ccccc12
    Show/Hide
InChI
InChI=1S/C22H22N4O2S/c1-25-20-10-9-17(26-12-11-16(23)14-26)13-19(20)22(24-25)29(27,28)21-8-4-6-15-5-2-3-7-18(15)21/h2-10,13,16H,11-12,14,23H2,1H3/t16-/m1/s1
    Show/Hide
InChIKey
JRLYNJLTUMIKJZ-MRXNPFEDSA-N
Physicochemical Property
logP
3.0967
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
81.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 25117679
SID: 56441876
ChEMBL ID
CHEMBL599263
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: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 185 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 316 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 21.1 nM