General Information of the Compound
Compound ID
CP0205225
Compound Name
5-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-indole-2-carboxamide
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Structure
Formula
C16H15FN2O2
Molecular Weight
286.306
Canonical SMILES
CN(Cc1ccc(C)o1)C(=O)c1cc2cc(F)ccc2[nH]1
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InChI
InChI=1S/C16H15FN2O2/c1-10-3-5-13(21-10)9-19(2)16(20)15-8-11-7-12(17)4-6-14(11)18-15/h3-8,18H,9H2,1-2H3
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InChIKey
RRQCZGAPYJCYMB-UHFFFAOYSA-N
Physicochemical Property
logP
3.48062
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
49.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 118708590
ChEMBL ID
CHEMBL3318055
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
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 6560 nM
   TI
   LI
   LO
   TS
2
IC50 = 9440 nM
   TI
   LI
   LO
   TS