General Information of the Compound
Compound ID
CP0112422
Compound Name
(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
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Synonyms
((8R)-5,6-DIHYDRO-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)(4-FLUOROPHENYL)METHANONE
(4-FLUOROPHENYL)((8R)-5,6-DIHYDRO-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)METHANONE
(4-FLUOROPHENYL)((8R)-8-METHYL-3-(3-METHYL-1,2,4- THIADIAZOL-5-YL)-5,6-DIHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN- 7(8H)-YL)METHANONE
(4-FLUOROPHENYL)((8R)-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-5,6-DIHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)METHANONE
(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
(R)-(4-fluorophenyl)(8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
1629229-37-3
83VNE45KXX
?ESN-364?
A-2693
A2693
AC-36697
AKOS040741724
AS-3472693-00
AS3472693-00
BDBM50112244
CHEMBL3608680
CS-7952
D87169
DTXSID601103615
ES-256364
ESN-364
ESN-364ESN-364
ESN364
EX-A6226
FEZOLINETANT [INN]
FEZOLINETANT [WHO-DD]
Fezolinetant
Fezolinetant [USAN]
GTPL10422
HY-19632
MS-25636
Methanone, ((8R)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)(4-fluorophenyl)-
Q27269455
SCHEMBL16114810
UNII-83VNE45KXX
VEOZAH
WHO 10205
compound 3 (PMID:26191358)
compound 3 [PMID:26191358]
fezolinetantum
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Structure
Formula
C16H15FN6OS
Molecular Weight
358.402
Canonical SMILES
C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccc(F)cc1
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InChI
InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
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InChIKey
PPSNFPASKFYPMN-SECBINFHSA-N
CAS
1629229-37-3
Physicochemical Property
logP
2.46112
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
76.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 117604931
ChEMBL ID
CHEMBL3608680
DrugBank ID
DB15669
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: PT01199, Neuromedin-K receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 19.95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 25.12 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 70000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 100000 nM
Protein ID: PT01290, Substance-K receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01410, Substance-P receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Fezolinetant )
Drug Name Fezolinetant
Company Astelllas
Indication
Hot flushes
Approved
Target(s)
Neuromedin-K receptor (TACR3)
 Target Info 
Antagonist