General Information of the Compound
Compound ID
CP0487628
Compound Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
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Structure
Formula
C24H21F3N4O2S
Molecular Weight
486.519
Canonical SMILES
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(s1)-c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C24H21F3N4O2S/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(34-22)15-10-12-16(13-11-15)33-24(25,26)27/h4-14H,1-3H3,(H,29,31)
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InChIKey
OCWKHOVJPGNCJF-UHFFFAOYSA-N
Physicochemical Property
logP
7.3321
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
69.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71655432
ChEMBL ID
CHEMBL2393200
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: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10 nM
   TI
   LI
   LO
   TS