General Information of the Compound
Compound ID
CP0845191
Compound Name
Naphthalene-2-sulfonic acid {4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-amide
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Formula
C35H41N3O3S
Molecular Weight
583.798
Canonical SMILES
COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1cccnc1
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InChI
InChI=1S/C35H41N3O3S/c1-41-31-14-16-33-30(20-31)13-17-35(34(33)19-27-5-4-18-36-22-27)37-23-25-8-10-26(11-9-25)24-38-42(39,40)32-15-12-28-6-2-3-7-29(28)21-32/h2-7,12,14-16,18,20-22,25-26,34-35,37-38H,8-11,13,17,19,23-24H2,1H3/t25-,26-,34?,35?
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InChIKey
YWFBIWIPVKDFLH-WWPVAKCFSA-N
Physicochemical Property
logP
6.259
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
80.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
42

"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
CHEMBL3084875
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 = 337 nM
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