General Information of the Compound
Compound ID
CP0452216
Compound Name
(2S)-2-[(1,1-dioxothian-4-yl)methylamino]-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
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Structure
Formula
C25H28N4O4S
Molecular Weight
480.59
Canonical SMILES
O=C(Nc1cc(c[nH]c1=O)-c1ccncc1)[C@H](Cc1ccccc1)NCC1CCS(=O)(=O)CC1
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InChI
InChI=1S/C25H28N4O4S/c30-24-23(15-21(17-28-24)20-6-10-26-11-7-20)29-25(31)22(14-18-4-2-1-3-5-18)27-16-19-8-12-34(32,33)13-9-19/h1-7,10-11,15,17,19,22,27H,8-9,12-14,16H2,(H,28,30)(H,29,31)/t22-/m0/s1
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InChIKey
USBALAMAYDUKND-QFIPXVFZSA-N
Physicochemical Property
logP
2.4011
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
121.02
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 71455107
SID: 163436822
ChEMBL ID
CHEMBL2164842
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 = 20000 nM
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