General Information of the Compound
| Compound ID |
CP0437028
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| Compound Name |
(2S)-2-[[(2S,5S,8R,11S,14S,17S)-8-benzyl-2,11-bis[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,20,21-octazabicyclo[17.2.1]docosa-19(22),20-diene-17-carbonyl]amino]-4-methylsulfanylbutanoic acid
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| Structure |
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| Formula |
C48H64N18O8S
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| Molecular Weight |
1053.225
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C48H64N18O8S/c1-75-18-15-34(46(73)74)59-43(70)38-22-30-25-66(65-64-30)39(14-8-17-55-48(51)52)45(72)63-37(21-29-24-53-26-57-29)44(71)60-35(19-27-9-3-2-4-10-27)41(68)58-33(13-7-16-54-47(49)50)40(67)61-36(42(69)62-38)20-28-23-56-32-12-6-5-11-31(28)32/h2-6,9-12,23-26,33-39,56H,7-8,13-22H2,1H3,(H,53,57)(H,58,68)(H,59,70)(H,60,71)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H4,49,50,54)(H4,51,52,55)/t33-,34-,35+,36-,37-,38-,39-/m0/s1
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| InChIKey |
ZKGKAWDFTFXALM-LOBLSJISSA-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