General Information of the Compound
Compound ID
CP0154440
Compound Name
N-[(2-methyl-1H-indol-3-yl)-phenylmethyl]aniline
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Structure
Formula
C22H20N2
Molecular Weight
312.416
Canonical SMILES
Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1
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InChI
InChI=1S/C22H20N2/c1-16-21(19-14-8-9-15-20(19)23-16)22(17-10-4-2-5-11-17)24-18-12-6-3-7-13-18/h2-15,22-24H,1H3
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InChIKey
GYRJMFJIIQWJSF-UHFFFAOYSA-N
Physicochemical Property
logP
5.67782
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
27.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
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: 20222540
ChEMBL ID
CHEMBL2070860
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: PT02378, Vitamin D3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 10900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30200 nM