General Information of the Compound
| Compound ID |
CP0391594
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| Compound Name |
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-(4-{1-[(2-fluoro-benzylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-2-oxo-ethyl]-propionamide
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| Structure |
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| Formula |
C30H40Cl2FN5O2
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| Molecular Weight |
592.587
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| Canonical SMILES |
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)C1(CNCc2ccccc2F)CCCCC1
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| InChI |
InChI=1S/C30H40Cl2FN5O2/c31-24-9-8-22(25(32)19-24)18-27(36-28(39)10-13-34)29(40)37-14-16-38(17-15-37)30(11-4-1-5-12-30)21-35-20-23-6-2-3-7-26(23)33/h2-3,6-9,19,27,35H,1,4-5,10-18,20-21,34H2,(H,36,39)/t27-/m1/s1
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| InChIKey |
VJKFFBCITMWDAV-HHHXNRCGSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5