General Information of the Compound
Compound ID
CP0468560
Compound Name
aminothiazole, 18
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Structure
Formula
C27H21ClF3N3O3S
Molecular Weight
559.997
Canonical SMILES
OC(=O)CCNC(=O)c1ccc(CN(c2nc(cs2)-c2ccc(Cl)cc2)c2ccc(cc2)C(F)(F)F)cc1
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InChI
InChI=1S/C27H21ClF3N3O3S/c28-21-9-5-18(6-10-21)23-16-38-26(33-23)34(22-11-7-20(8-12-22)27(29,30)31)15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36/h1-12,16H,13-15H2,(H,32,37)(H,35,36)
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InChIKey
CTJDFSIKSQVUTF-UHFFFAOYSA-N
Physicochemical Property
logP
7.0251
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 9985258
SID: 14963286
ChEMBL ID
CHEMBL470729
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: PT02242, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  2
1
IC50 = 990 nM
   TI
   LI
   LO
   TS
2
IC50 = 1100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  2
1
IC50 = 92 nM
   TI
   LI
   LO
   TS
2
IC50 = 93 nM
   TI
   LI
   LO
   TS