General Information of the Compound
Compound ID
CP0389964
Compound Name
CHEMBL1829333
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Formula
C20H32ClN3O2S2
Molecular Weight
446.082
Canonical SMILES
CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NCCN1CCSc2cc(Cl)ccc12
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InChI
InChI=1S/C20H32ClN3O2S2/c1-15(2)28(25,26)23-14-16-3-6-18(7-4-16)22-9-10-24-11-12-27-20-13-17(21)5-8-19(20)24/h5,8,13,15-16,18,22-23H,3-4,6-7,9-12,14H2,1-2H3/t16-,18-
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InChIKey
UWXRLNVKNZEBFP-SAABIXHNSA-N
Physicochemical Property
logP
3.7283
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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
CHEMBL1829333
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
CL000440 LM Homo sapiens (Human)  1
1
Ki = 370 nM
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