General Information of the Compound
| Compound ID |
CP0436853
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-12-(4-aminobutyl)-9-benzyl-3-[[(2S)-2,6-diaminohexanoyl]amino]-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 |
C51H70N16O9S
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| Molecular Weight |
1083.291
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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](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C51H70N16O9S/c1-77-20-17-38(51(75)76)59-48(72)42-24-33-27-67(66-65-33)28-43(64-44(68)35(54)14-7-9-18-52)50(74)63-41(23-32-26-55-29-57-32)49(73)60-39(21-30-11-3-2-4-12-30)46(70)58-37(16-8-10-19-53)45(69)61-40(47(71)62-42)22-31-25-56-36-15-6-5-13-34(31)36/h2-6,11-13,15,25-27,29,35,37-43,56H,7-10,14,16-24,28,52-54H2,1H3,(H,55,57)(H,58,70)(H,59,72)(H,60,73)(H,61,69)(H,62,71)(H,63,74)(H,64,68)(H,75,76)/t35-,37-,38-,39+,40-,41-,42-,43-/m0/s1
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| InChIKey |
QTVHJSADIBWBHL-HQLJFIJGSA-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