General Information of the Compound
Compound ID
CP0374471
Compound Name
aminothiazole, 13
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Structure
Formula
C32H29F6N3O3S
Molecular Weight
649.657
Canonical SMILES
CC(C)c1ccc(cc1C)N(Cc1ccc(cc1)C(=O)NCCC(O)=O)c1nc(cs1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C32H29F6N3O3S/c1-18(2)26-9-8-25(12-19(26)3)41(16-20-4-6-21(7-5-20)29(44)39-11-10-28(42)43)30-40-27(17-45-30)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,39,44)(H,42,43)
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InChIKey
FDAPJZJLEIYQAN-UHFFFAOYSA-N
Physicochemical Property
logP
8.82232
Rotatable Bonds
10
Heavy Atom Count
45
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
45

"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: 22496546
SID: 81076924
ChEMBL ID
CHEMBL502694
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)  1
1
IC50 = 584 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)  1
1
IC50 = 131 nM
   TI
   LI
   LO
   TS