General Information of the Compound
Compound ID
CP0401757
Compound Name
CHEMBL1209281
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Formula
C23H26N4S
Molecular Weight
390.556
Canonical SMILES
Cc1cc(C)cc(CN2C[C@H]3[C@@H](CNc4nc(cs4)-c4ccccn4)[C@H]3C2)c1
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InChI
InChI=1S/C23H26N4S/c1-15-7-16(2)9-17(8-15)11-27-12-19-18(20(19)13-27)10-25-23-26-22(14-28-23)21-5-3-4-6-24-21/h3-9,14,18-20H,10-13H2,1-2H3,(H,25,26)/t18-,19+,20-
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InChIKey
ALFLSQUKTSQRFV-ACDBMABISA-N
Physicochemical Property
logP
4.61184
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
41.05
Hydrogen Bond Donor Count
1
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
CHEMBL1209281
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
Ki = 3.981 nM
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