General Information of the Compound
Compound ID
CP0349887
Compound Name
N-[(2-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-3,4-dimethylaniline
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Structure
Formula
C24H23ClN2
Molecular Weight
374.915
Canonical SMILES
Cc1[nH]c2ccccc2c1C(Nc1ccc(C)c(C)c1)c1ccccc1Cl
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InChI
InChI=1S/C24H23ClN2/c1-15-12-13-18(14-16(15)2)27-24(19-8-4-6-10-21(19)25)23-17(3)26-22-11-7-5-9-20(22)23/h4-14,24,26-27H,1-3H3
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InChIKey
OHPHITAKOZIRQQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.94806
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
27.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 76310295
ChEMBL ID
CHEMBL3109624
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 = 590 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12800 nM