General Information of the Compound
Compound ID
CP0416879
Compound Name
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-fluoro-6-methylphenyl)-1,3-thiazol-2-amine
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Structure
Formula
C15H14FN3S2
Molecular Weight
319.43
Canonical SMILES
Cc1nc(C)c(s1)-c1csc(Nc2c(C)cccc2F)n1
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InChI
InChI=1S/C15H14FN3S2/c1-8-5-4-6-11(16)13(8)19-15-18-12(7-20-15)14-9(2)17-10(3)21-14/h4-7H,1-3H3,(H,18,19)
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InChIKey
QDUKZFMTACEXSW-UHFFFAOYSA-N
Physicochemical Property
logP
5.07456
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 126619418
ChEMBL ID
CHEMBL4455986
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 4200 nM
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