General Information of the Compound
| Compound ID |
CP0095074
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| Compound Name |
2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C28H42F3N5O3
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| Molecular Weight |
553.67
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| Canonical SMILES |
CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@H](NC(=O)c2cc(ccc2NC(=O)NCC)C(F)(F)F)C1=O)N(C)C(C)C
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| InChI |
InChI=1S/C28H42F3N5O3/c1-6-8-18-15-20(35(5)17(3)4)10-12-24(18)36-14-13-23(26(36)38)33-25(37)21-16-19(28(29,30)31)9-11-22(21)34-27(39)32-7-2/h9,11,16-18,20,23-24H,6-8,10,12-15H2,1-5H3,(H,33,37)(H2,32,34,39)/t18-,20-,23+,24+/m1/s1
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| InChIKey |
NIGNHDUWKZDZLS-YKBLPDKLSA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2