General Information of the Compound
| Compound ID |
CP0499126
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| Compound Name |
2-[1-[2,5-dimethyl-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 |
C30H30N2O5
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| Molecular Weight |
498.579
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| Canonical SMILES |
CN1C[C@@H](COc2cc(C)c(cc2C)C(=O)n2c(C)c(CC(O)=O)c3ccccc23)Oc2ccccc12
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| InChI |
InChI=1S/C30H30N2O5/c1-18-14-28(36-17-21-16-31(4)26-11-7-8-12-27(26)37-21)19(2)13-23(18)30(35)32-20(3)24(15-29(33)34)22-9-5-6-10-25(22)32/h5-14,21H,15-17H2,1-4H3,(H,33,34)/t21-/m0/s1
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| InChIKey |
KDPLBZNGSXAWIX-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