General Information of the Compound
| Compound ID |
CP0082819
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| Compound Name |
(3R,6S,9R,12S,15R,18R,26R)-18-Acetylamino-12-benzyl-9-(3-guanidino-propyl)-15-(3H-imidazol-4-ylmethyl)-6-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,21heptaaza-cyclohexacosane-26-carboxylic acid amide
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| Structure |
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| Formula |
C47H63N15O9
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| Molecular Weight |
982.117
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| Canonical SMILES |
C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)NCCCC[C@@H](NC1=O)C(N)=O)NC(C)=O
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| InChI |
InChI=1S/C47H63N15O9/c1-26-41(66)58-33(40(48)65)15-8-9-17-52-39(64)22-38(57-27(2)63)46(71)62-37(21-30-24-51-25-55-30)45(70)60-35(19-28-11-4-3-5-12-28)44(69)59-34(16-10-18-53-47(49)50)42(67)61-36(43(68)56-26)20-29-23-54-32-14-7-6-13-31(29)32/h3-7,11-14,23-26,33-38,54H,8-10,15-22H2,1-2H3,(H2,48,65)(H,51,55)(H,52,64)(H,56,68)(H,57,63)(H,58,66)(H,59,69)(H,60,70)(H,61,67)(H,62,71)(H4,49,50,53)/t26-,33-,34-,35+,36+,37-,38-/m1/s1
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| InChIKey |
VVNAQHKXBHSZIX-WIPVZAJSSA-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: PT00911, Melanocyte-stimulating hormone receptor