General Information of the Compound
| Compound ID |
CP0895694
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| Compound Name |
(S)-4-Ethyl-piperazine-2-carboxylic acid [(R)-2-(4-tert-butylcarbamoyl-4-cyclohexyl-piperidin-1-yl)-1-(4-fluoro-benzyl)-2-oxo-ethyl]-amide; compound with 2 TFA
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| Structure |
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| Formula |
C36H52F7N5O7
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| Molecular Weight |
799.826
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| Canonical SMILES |
CCN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H50FN5O3.2C2HF3O2/c1-5-37-20-17-34-27(22-37)28(39)35-26(21-23-11-13-25(33)14-12-23)29(40)38-18-15-32(16-19-38,24-9-7-6-8-10-24)30(41)36-31(2,3)4;2*3-2(4,5)1(6)7/h11-14,24,26-27,34H,5-10,15-22H2,1-4H3,(H,35,39)(H,36,41);2*(H,6,7)/t26-,27+;;/m1../s1
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| InChIKey |
XGQRZRZNHVQXSC-IBUTWNQASA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5