General Information of the Compound
Compound ID
CP0249989
Compound Name
1-N-[(2-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
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Structure
Formula
C24H24ClN3
Molecular Weight
389.93
Canonical SMILES
CN(C)c1ccc(NC(c2c(C)[nH]c3ccccc23)c2ccccc2Cl)cc1
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InChI
InChI=1S/C24H24ClN3/c1-16-23(20-9-5-7-11-22(20)26-16)24(19-8-4-6-10-21(19)25)27-17-12-14-18(15-13-17)28(2)3/h4-15,24,26-27H,1-3H3
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InChIKey
HIZIBVCJGAJFLN-UHFFFAOYSA-N
Physicochemical Property
logP
6.39722
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
31.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 70684664
ChEMBL ID
CHEMBL2070873
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 = 8700 nM
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