General Information of the Compound
| Compound ID |
CP0395344
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| Compound Name |
3-amino-N-((1S)-1-(2-(4-(3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-2-methylbutyl)propanamide
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| Structure |
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| Formula |
C28H35Cl2F3N4O2
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| Molecular Weight |
587.514
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| Canonical SMILES |
CCC(C)[C@H](NC(=O)CCN)c1cc(ccc1N1CCN(CC1)C(=O)CCc1ccc(Cl)cc1Cl)C(F)(F)F
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| InChI |
InChI=1S/C28H35Cl2F3N4O2/c1-3-18(2)27(35-25(38)10-11-34)22-16-20(28(31,32)33)6-8-24(22)36-12-14-37(15-13-36)26(39)9-5-19-4-7-21(29)17-23(19)30/h4,6-8,16-18,27H,3,5,9-15,34H2,1-2H3,(H,35,38)/t18?,27-/m0/s1
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| InChIKey |
RETXHZDMGJHDNV-UEEDVJNSSA-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