General Information of the Compound
Compound ID
CP0199694
Compound Name
N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
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Structure
Formula
C15H12BrFN2O2
Molecular Weight
351.175
Canonical SMILES
CN(Cc1ccc(Br)o1)C(=O)c1cc2ccc(F)cc2[nH]1
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InChI
InChI=1S/C15H12BrFN2O2/c1-19(8-11-4-5-14(16)21-11)15(20)13-6-9-2-3-10(17)7-12(9)18-13/h2-7,18H,8H2,1H3
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InChIKey
AXMHVAFQMVTFMC-UHFFFAOYSA-N
Physicochemical Property
logP
3.9347
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: 118708589
ChEMBL ID
CHEMBL3318054
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 = 8090 nM
   TI
   LI
   LO
   TS
2
IC50 = 15670 nM
   TI
   LI
   LO
   TS