General Information of the Compound
Compound ID
CP0199010
Compound Name
[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
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Structure
Formula
C26H31N3O2
Molecular Weight
417.553
Canonical SMILES
Cc1cc(C)cc(c1)N(Cc1ccc(CO)cc1)c1cc(C(=O)N2CCCC2)n(C)c1
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InChI
InChI=1S/C26H31N3O2/c1-19-12-20(2)14-23(13-19)29(16-21-6-8-22(18-30)9-7-21)24-15-25(27(3)17-24)26(31)28-10-4-5-11-28/h6-9,12-15,17,30H,4-5,10-11,16,18H2,1-3H3
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InChIKey
UFQDWXYZGWHYFO-UHFFFAOYSA-N
Physicochemical Property
logP
4.70854
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
48.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 44568355
ChEMBL ID
CHEMBL481686
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000370 SC-3 Mus musculus (Mouse)  1
1
IC50 = 5800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2200 nM