General Information of the Compound
Compound ID
CP0090138
Compound Name
6-fluoro-N-(furan-2-ylmethyl)-N-propan-2-yl-1H-indole-2-carboxamide
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Structure
Formula
C17H17FN2O2
Molecular Weight
300.333
Canonical SMILES
CC(C)N(Cc1ccco1)C(=O)c1cc2ccc(F)cc2[nH]1
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InChI
InChI=1S/C17H17FN2O2/c1-11(2)20(10-14-4-3-7-22-14)17(21)16-8-12-5-6-13(18)9-15(12)19-16/h3-9,11,19H,10H2,1-2H3
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InChIKey
RDWYIZRHLPRFPR-UHFFFAOYSA-N
Physicochemical Property
logP
3.9508
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
49.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 118708602
ChEMBL ID
CHEMBL3318070
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 = 430 nM
   TI
   LI
   LO
   TS
2
IC50 = 530 nM
   TI
   LI
   LO
   TS