General Information of the Compound
Compound ID
CP0501934
Compound Name
4-fluoro-N-(3-{1-[3-(4-{5-[(4-fluorobenzene)amido]-1H-indol-3-yl}piperidin-1-yl)propyl]piperidin-4-yl}-1H-indol-5-yl)benzamide
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Structure
Formula
C43H44F2N6O2
Molecular Weight
714.861
Canonical SMILES
Fc1ccc(cc1)C(=O)Nc1ccc2[nH]cc(C3CCN(CCCN4CCC(CC4)c4c[nH]c5ccc(NC(=O)c6ccc(F)cc6)cc45)CC3)c2c1
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InChI
InChI=1S/C43H44F2N6O2/c44-32-6-2-30(3-7-32)42(52)48-34-10-12-40-36(24-34)38(26-46-40)28-14-20-50(21-15-28)18-1-19-51-22-16-29(17-23-51)39-27-47-41-13-11-35(25-37(39)41)49-43(53)31-4-8-33(45)9-5-31/h2-13,24-29,46-47H,1,14-23H2,(H,48,52)(H,49,53)
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InChIKey
PZZMVKASPNMPKJ-UHFFFAOYSA-N
Physicochemical Property
logP
8.8811
Rotatable Bonds
10
Heavy Atom Count
53
Polar Areas
96.26
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
53

"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: 24882192
SID: 50137938
ChEMBL ID
CHEMBL505954
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: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 79 nM
   TI
   LI
   LO
   TS