General Information of the Compound
| Compound ID |
CP0496123
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| Compound Name |
3-[[4-[(2S)-2-[5-chloro-1-[6-(trifluoromethyl)pyridin-2-yl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
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| Structure |
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| Formula |
C30H27ClF3N3O4
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| Molecular Weight |
586.01
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| Canonical SMILES |
CCC[C@@H](Cc1ccc(cc1)C(=O)NCCC(O)=O)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(n1)C(F)(F)F
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| InChI |
InChI=1S/C30H27ClF3N3O4/c1-2-4-20(15-18-7-9-19(10-8-18)29(41)35-14-13-27(38)39)28(40)24-17-21-16-22(31)11-12-23(21)37(24)26-6-3-5-25(36-26)30(32,33)34/h3,5-12,16-17,20H,2,4,13-15H2,1H3,(H,35,41)(H,38,39)/t20-/m0/s1
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| InChIKey |
KCLUDGINEHWPEF-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