General Information of the Compound
| Compound ID |
CP0390467
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-4,7,10,13,16-pentaoxo-1,5,8,11,14,17,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carbonyl]amino]-4-methylsulfanylbutanoic acid
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| Structure |
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| Formula |
C45H66N18O9S
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| Molecular Weight |
1035.207
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C45H66N18O9S/c1-24-37(64)55-31(11-7-14-51-45(48)49)39(66)57-33(16-25-19-52-30-10-4-3-8-28(25)30)41(68)58-35(42(69)56-32(44(71)72)12-15-73-2)18-27-21-63(62-61-27)22-36(60-38(65)29(47)9-5-6-13-46)43(70)59-34(40(67)54-24)17-26-20-50-23-53-26/h3-4,8,10,19-21,23-24,29,31-36,52H,5-7,9,11-18,22,46-47H2,1-2H3,(H,50,53)(H,54,67)(H,55,64)(H,56,69)(H,57,66)(H,58,68)(H,59,70)(H,60,65)(H,71,72)(H4,48,49,51)/t24-,29+,31+,32+,33+,34+,35+,36+/m1/s1
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| InChIKey |
JGUGXIKVXQITCF-NQDQSAFWSA-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