General Information of the Compound
| Compound ID |
CP0507016
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-9-benzyl-3-[[(2S)-2,6-diaminohexanoyl]amino]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-12-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 |
C48H63N15O9S
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| Molecular Weight |
1026.195
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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](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C48H63N15O9S/c1-27-41(64)56-37(19-29-22-52-34-14-7-6-12-32(29)34)44(67)58-39(45(68)55-35(48(71)72)15-17-73-2)21-31-24-63(62-61-31)25-40(60-42(65)33(50)13-8-9-16-49)47(70)59-38(20-30-23-51-26-53-30)46(69)57-36(43(66)54-27)18-28-10-4-3-5-11-28/h3-7,10-12,14,22-24,26-27,33,35-40,52H,8-9,13,15-21,25,49-50H2,1-2H3,(H,51,53)(H,54,66)(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,70)(H,60,65)(H,71,72)/t27-,33-,35-,36+,37-,38-,39-,40-/m0/s1
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| InChIKey |
QSQGOYKCIVYMEN-KHVHFHLBSA-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