General Information of the Compound
Compound ID
CP0388167
Compound Name
2-(4-(4-chlorophenyl)-2-phenylthiazol-5-yl)acetic acid
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Synonyms
0YHF6E6NLS
18046-21-4
2-(4-(4-chlorophenyl)-2-phenylthiazol-5-yl)acetic acid
4-(4-Chlorophenyl)-2-phenyl-5-thiazoleacetic acid
4-(p-Chlorophenyl)-2-phenyl-5-thiazoleacetic acid
5-Thiazoleacetic acid, 4-(4-chlorophenyl)-2-phenyl-
5-Thiazoleacetic acid, 4-(p-chlorophenyl)-2-phenyl-
BR 700
BRN 1083610
C17H12ClNO2S
CH 800
CHEMBL589092
Donorest
EINECS 241-958-1
FENTIAZAC
Fentiazac
Fentiazaco [INN-Spanish]
Fentiazacum [INN-Latin]
Flogene
MLS003115545
NCGC00182976-01
NSC 282191
Norvedan
UNII-0YHF6E6NLS
WY 21,894
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Structure
Formula
C17H12ClNO2S
Molecular Weight
329.808
Canonical SMILES
OC(=O)Cc1sc(nc1-c1ccc(Cl)cc1)-c1ccccc1
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InChI
InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
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InChIKey
JIEKMACRVQTPRC-UHFFFAOYSA-N
CAS
18046-21-4
Physicochemical Property
logP
4.7576
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 28871
SID: 14777443
ChEMBL ID
CHEMBL589092
DrugBank ID
DB13217
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000771 HEK385-7 Homo sapiens (Human)  2
1
IC50 = 550 nM
   TI
   LI
   LO
   TS
2
IC50 = 960 nM
   TI
   LI
   LO
   TS
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 550 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Fentiazac )
Drug Name Fentiazac
Indication
Dysmenorrhea
Approved