General Information of the Compound
| Compound ID |
CP0411940
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-18,21-dibenzyl-9-butyl-12-methyl-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 |
C46H66N12O8
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| Molecular Weight |
915.11
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](C)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/C46H66N12O8/c1-3-4-18-32-44(65)58-24-13-21-37(58)45(66)57-23-12-20-36(57)43(64)52-31(19-11-22-50-46(48)49)39(60)54-33(25-29-14-7-5-8-15-29)40(61)55-34(26-30-16-9-6-10-17-30)41(62)56-35(27-47)42(63)51-28(2)38(59)53-32/h5-10,14-17,28,31-37H,3-4,11-13,18-27,47H2,1-2H3,(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H4,48,49,50)/t28-,31-,32-,33-,34-,35-,36-,37+/m0/s1
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| InChIKey |
PBBNRZYWKQOVEJ-NPSJJVBESA-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