General Information of the Compound
Compound ID
CP0430117
Compound Name
2-Fluoro-N-{4-[(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
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Formula
C27H34FN3O3S
Molecular Weight
499.652
Canonical SMILES
COc1ccc2C3CC(NC[C@H]4CC[C@H](CNS(=O)(=O)c5ccccc5F)CC4)=NC3CCc2c1
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InChI
InChI=1S/C27H34FN3O3S/c1-34-21-11-12-22-20(14-21)10-13-25-23(22)15-27(31-25)29-16-18-6-8-19(9-7-18)17-30-35(32,33)26-5-3-2-4-24(26)28/h2-5,11-12,14,18-19,23,25,30H,6-10,13,15-17H2,1H3,(H,29,31)/t18-,19-,23?,25?
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InChIKey
UTIVRFVHAVYEJU-SFXYXSDJSA-N
Physicochemical Property
logP
4.4094
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
79.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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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ChEMBL ID
CHEMBL66371
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: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 35 nM
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