General Information of the Compound
| Compound ID |
CP0390792
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| Compound Name |
2-[3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
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| Structure |
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| Formula |
C28H30N2O5
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| Molecular Weight |
474.557
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| Canonical SMILES |
CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(O)=O)ccc3C)c(C)c2C)Oc2ccccc12
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| InChI |
InChI=1S/C28H30N2O5/c1-17-9-10-20(14-27(31)32)13-23(17)29-28(33)22-11-12-25(19(3)18(22)2)34-16-21-15-30(4)24-7-5-6-8-26(24)35-21/h5-13,21H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t21-/m0/s1
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| InChIKey |
NCSFMOQPIRSCAX-NRFANRHFSA-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: PT02279, Prostacyclin receptor
Protein ID: PT02987, Prostaglandin D2 receptor