General Information of the Compound
| Compound ID |
CP0437025
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| Compound Name |
(4R,7S,10S,13R,16S,19S,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-10,19-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
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| Structure |
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| Formula |
C46H61N15O9S2
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| Molecular Weight |
1032.224
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
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| InChI |
InChI=1S/C46H61N15O9S2/c1-24-39(64)57-34(17-28-19-52-31-13-8-7-12-30(28)31)43(68)60-36(38(47)63)21-71-72-22-37(61-41(66)32(56-26(3)62)14-9-15-51-46(48)49)45(70)55-25(2)40(65)58-35(18-29-20-50-23-53-29)44(69)59-33(42(67)54-24)16-27-10-5-4-6-11-27/h4-8,10-13,19-20,23-25,32-37,52H,9,14-18,21-22H2,1-3H3,(H2,47,63)(H,50,53)(H,54,67)(H,55,70)(H,56,62)(H,57,64)(H,58,65)(H,59,69)(H,60,68)(H,61,66)(H4,48,49,51)/t24-,25-,32-,33+,34-,35-,36-,37-/m0/s1
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| InChIKey |
YFGWOIUCXMGHFJ-MYVNYAGQSA-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