General Information of the Compound
| Compound ID |
CP0390462
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-9-benzyl-3-[[(2S)-2,6-diaminohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-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 |
C51H70N18O9S
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| Molecular Weight |
1111.305
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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](Cc3ccccc3)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/C51H70N18O9S/c1-79-19-16-37(50(77)78)61-47(74)41-23-32-26-69(68-67-32)27-42(66-43(70)34(53)13-7-8-17-52)49(76)65-40(22-31-25-56-28-59-31)48(75)62-38(20-29-10-3-2-4-11-29)45(72)60-36(15-9-18-57-51(54)55)44(71)63-39(46(73)64-41)21-30-24-58-35-14-6-5-12-33(30)35/h2-6,10-12,14,24-26,28,34,36-42,58H,7-9,13,15-23,27,52-53H2,1H3,(H,56,59)(H,60,72)(H,61,74)(H,62,75)(H,63,71)(H,64,73)(H,65,76)(H,66,70)(H,77,78)(H4,54,55,57)/t34-,36-,37-,38+,39-,40-,41-,42-/m0/s1
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| InChIKey |
YFOIZXNCLHFEBR-URAFIAKLSA-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