General Information of the Compound
Compound ID
CP0374468
Compound Name
aminothiazole, 5
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Structure
Formula
C38H34ClN3O3S
Molecular Weight
648.228
Canonical SMILES
OC(=O)CCNC(=O)c1ccc(CN(c2nc(c(s2)-c2ccccc2)-c2ccc(Cl)cc2)c2ccc(cc2)C2=CCCCC2)cc1
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InChI
InChI=1S/C38H34ClN3O3S/c39-32-19-15-29(16-20-32)35-36(30-9-5-2-6-10-30)46-38(41-35)42(33-21-17-28(18-22-33)27-7-3-1-4-8-27)25-26-11-13-31(14-12-26)37(45)40-24-23-34(43)44/h2,5-7,9-22H,1,3-4,8,23-25H2,(H,40,45)(H,43,44)
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InChIKey
FTBIQPJNXCTJIU-UHFFFAOYSA-N
Physicochemical Property
logP
9.6307
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
46

"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: 22496431
ChEMBL ID
CHEMBL443971
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 = 1002 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 = 86 nM
   TI
   LI
   LO
   TS