General Information of the Compound
| Compound ID |
CP0456638
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| Compound Name |
(2S)-2-[[(5S,8S,11R,14S,17S,20S)-5-amino-11-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,7,10,13,16,19,23,24-octazabicyclo[20.2.1]pentacosa-22(25),23-diene-20-carbonyl]amino]-4-methylsulfanylbutanoic acid
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| Structure |
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| Formula |
C47H62N16O8S
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| Molecular Weight |
1011.184
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(CCC[C@H](N)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/C47H62N16O8S/c1-72-18-15-35(46(70)71)56-44(68)39-22-30-25-63(62-61-30)17-8-12-32(48)40(64)57-38(21-29-24-51-26-54-29)45(69)58-36(19-27-9-3-2-4-10-27)42(66)55-34(14-7-16-52-47(49)50)41(65)59-37(43(67)60-39)20-28-23-53-33-13-6-5-11-31(28)33/h2-6,9-11,13,23-26,32,34-39,53H,7-8,12,14-22,48H2,1H3,(H,51,54)(H,55,66)(H,56,68)(H,57,64)(H,58,69)(H,59,65)(H,60,67)(H,70,71)(H4,49,50,52)/t32-,34-,35-,36+,37-,38-,39-/m0/s1
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| InChIKey |
ATCZCKOSFHSQCK-YIZWONDUSA-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