General Information of the Compound
| Compound ID |
CP0501235
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| Compound Name |
2-[1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
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| Structure |
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| Formula |
C29H28N2O6
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| Molecular Weight |
500.551
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| Canonical SMILES |
COc1cc(ccc1OC[C@@H]1CN(C)c2ccccc2O1)C(=O)n1c(C)c(CC(O)=O)c2ccccc12
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| InChI |
InChI=1S/C29H28N2O6/c1-18-22(15-28(32)33)21-8-4-5-9-23(21)31(18)29(34)19-12-13-26(27(14-19)35-3)36-17-20-16-30(2)24-10-6-7-11-25(24)37-20/h4-14,20H,15-17H2,1-3H3,(H,32,33)/t20-/m0/s1
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| InChIKey |
MBVBYVCSLLQMCH-FQEVSTJZSA-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