General Information of the Compound
Compound ID
CP0047893
Compound Name
(2S)-N-[3-(2-methylpyridin-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
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Structure
Formula
C25H24N4OS
Molecular Weight
428.561
Canonical SMILES
Cc1cc(ccn1)-c1cccc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)c1
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InChI
InChI=1S/C25H24N4OS/c1-18-12-21(10-11-26-18)20-8-5-9-22(14-20)29-25(30)24(13-19-6-3-2-4-7-19)27-15-23-16-31-17-28-23/h2-12,14,16-17,24,27H,13,15H2,1H3,(H,29,30)/t24-/m0/s1
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InChIKey
DIRNQNKSESHJOH-DEOSSOPVSA-N
Physicochemical Property
logP
4.85312
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
66.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 67497264
SID: 163468977
ChEMBL ID
CHEMBL2069581
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: PT06102, Probable G-protein coupled receptor 142
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 52 nM
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