General Information of the Compound
| Compound ID |
CP0482959
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,15,18,21-tetrabenzyl-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 |
C55H67N11O8
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| Molecular Weight |
1010.21
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C55H67N11O8/c1-35-47(67)64-44(34-39-23-12-5-13-24-39)53(73)66-30-16-27-46(66)54(74)65-29-15-26-45(65)52(72)60-40(25-14-28-58-55(56)57)48(68)61-42(32-37-19-8-3-9-20-37)50(70)63-43(33-38-21-10-4-11-22-38)51(71)62-41(49(69)59-35)31-36-17-6-2-7-18-36/h2-13,17-24,35,40-46H,14-16,25-34H2,1H3,(H,59,69)(H,60,72)(H,61,68)(H,62,71)(H,63,70)(H,64,67)(H4,56,57,58)/t35-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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| InChIKey |
MJXDRBVFYGXJGE-MFFNYUHFSA-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