General Information of the Compound
| Compound ID |
CP0435681
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| Compound Name |
US8686018, 107
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| Synonyms |
(S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid
1369489-71-3
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromet
AC-30338
BDBM119448
Benzoic acid, 4-((1S)-1-(((3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-
CHEMBL3670685
CS-7559
E-7046
E7046
ER-886046
EX-A1726
HY-103088
MKLKAQMPKHNQPR-NSHDSACASA-N
MolPort-044-561-624
SCHEMBL881212
UNII-YWY620GU8I
US8686018, 107
YWY620GU8I
ZINC114766778
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| Structure |
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| Formula |
C22H18F5N3O4
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| Molecular Weight |
483.393
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| Canonical SMILES |
C[C@H](NC(=O)c1c(nn(C)c1Oc1cccc(c1)C(F)(F)F)C(F)F)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
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| InChIKey |
MKLKAQMPKHNQPR-NSHDSACASA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01205, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT00948, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT01367, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT01534, Prostaglandin E2 receptor EP4 subtype
Cell-based Assay
Protein ID: PT02346, Prostaglandin E2 receptor EP4 subtype
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000006 | HEK293 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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| CL000564 | EMT6 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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Clinical Information about the Compound