General Information of the Compound
| Compound ID |
CP0457979
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-18,21-dibenzyl-9-butyl-12-(hydroxymethyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
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| Structure |
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| Formula |
C46H66N12O9
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| Molecular Weight |
931.109
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C46H66N12O9/c1-2-3-17-31-44(66)58-23-12-20-37(58)45(67)57-22-11-19-36(57)43(65)51-30(18-10-21-50-46(48)49)38(60)53-32(24-28-13-6-4-7-14-28)39(61)54-33(25-29-15-8-5-9-16-29)40(62)55-34(26-47)41(63)56-35(27-59)42(64)52-31/h4-9,13-16,30-37,59H,2-3,10-12,17-27,47H2,1H3,(H,51,65)(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H4,48,49,50)/t30-,31-,32-,33-,34-,35-,36-,37+/m0/s1
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| InChIKey |
GMAYPWWESXPGOW-UTRXZUIZSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor