General Information of the Compound
| Compound ID |
CP0427969
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| Compound Name |
1-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
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| Structure |
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| Formula |
C29H29ClN2O5
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| Molecular Weight |
521.013
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| Canonical SMILES |
CN1C[C@@H](COc2cc(C)c(cc2C)C(=O)Nc2cc(ccc2Cl)C2(CC2)C(O)=O)Oc2ccccc12
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| InChI |
InChI=1S/C29H29ClN2O5/c1-17-13-26(36-16-20-15-32(3)24-6-4-5-7-25(24)37-20)18(2)12-21(17)27(33)31-23-14-19(8-9-22(23)30)29(10-11-29)28(34)35/h4-9,12-14,20H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t20-/m0/s1
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| InChIKey |
IPTWJYYQBCMAJP-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