General Information of the Compound
| Compound ID |
CP0507015
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-3-[[(2S)-2-aminopropanoyl]amino]-9-benzyl-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 |
C48H63N17O9S
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| Molecular Weight |
1054.209
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(C[C@H](NC(=O)[C@H](C)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/C48H63N17O9S/c1-26(49)40(66)62-39-24-65-23-30(63-64-65)20-38(44(70)57-34(47(73)74)14-16-75-2)60-43(69)36(18-28-21-54-32-12-7-6-11-31(28)32)59-41(67)33(13-8-15-53-48(50)51)56-42(68)35(17-27-9-4-3-5-10-27)58-45(71)37(61-46(39)72)19-29-22-52-25-55-29/h3-7,9-12,21-23,25-26,33-39,54H,8,13-20,24,49H2,1-2H3,(H,52,55)(H,56,68)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,72)(H,62,66)(H,73,74)(H4,50,51,53)/t26-,33-,34-,35+,36-,37-,38-,39-/m0/s1
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| InChIKey |
HKRBVQWHVOCQJN-BBQRSLKISA-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