General Information of the Compound
Compound ID
CP0465679
Compound Name
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
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Structure
Formula
C19H19FN2O2S
Molecular Weight
358.438
Canonical SMILES
C[C@H](N(C)C(=O)Cc1csc(n1)-c1ccc(C)o1)c1ccc(F)cc1
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InChI
InChI=1S/C19H19FN2O2S/c1-12-4-9-17(24-12)19-21-16(11-25-19)10-18(23)22(3)13(2)14-5-7-15(20)8-6-14/h4-9,11,13H,10H2,1-3H3/t13-/m0/s1
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InChIKey
UAGBLNBUBLLLNC-ZDUSSCGKSA-N
Physicochemical Property
logP
4.61272
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 39105263
ChEMBL ID
CHEMBL4758573
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: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 16982.44 nM
   TI
   LI
   LO
   TS