General Information of the Compound
| Compound ID |
CP0410231
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| Compound Name |
4-[2-[(2R)-2-[(E,3S)-4-[3-(1,3-benzothiazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
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| Structure |
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| Formula |
C27H30N2O4S2
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| Molecular Weight |
510.681
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| Canonical SMILES |
O[C@@H](Cc1cccc(c1)-c1nc2ccccc2s1)\C=C\[C@H]1CCC(=O)N1CCSCCCC(O)=O
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| InChI |
InChI=1S/C27H30N2O4S2/c30-22(12-10-21-11-13-25(31)29(21)14-16-34-15-4-9-26(32)33)18-19-5-3-6-20(17-19)27-28-23-7-1-2-8-24(23)35-27/h1-3,5-8,10,12,17,21-22,30H,4,9,11,13-16,18H2,(H,32,33)/b12-10+/t21-,22+/m0/s1
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| InChIKey |
MBXTUZPAKYZNMZ-PNXDNICKSA-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: PT02988, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT02989, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT02345, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT04548, Prostaglandin E2 receptor EP4 subtype
Protein ID: PT02346, Prostaglandin E2 receptor EP4 subtype