General Information of the Compound
| Compound ID |
CP0472914
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,21-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-2,8,11,14,17,20,23,26-octaoxo-18-(2-phenylethyl)-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 |
C53H72N14O9
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| Molecular Weight |
1049.248
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C53H72N14O9/c54-52(55)58-26-10-20-36-45(70)65-41(32-68)48(73)64-40(31-35-18-8-3-9-19-35)50(75)67-29-13-23-43(67)51(76)66-28-12-22-42(66)49(74)62-37(21-11-27-59-53(56)57)44(69)63-39(30-34-16-6-2-7-17-34)47(72)61-38(46(71)60-36)25-24-33-14-4-1-5-15-33/h1-9,14-19,36-43,68H,10-13,20-32H2,(H,60,71)(H,61,72)(H,62,74)(H,63,69)(H,64,73)(H,65,70)(H4,54,55,58)(H4,56,57,59)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
SIUSHIKWJMTCNI-KXEQMSFWSA-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