General Information of the Compound
| Compound ID |
CP0446913
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-(1H-imidazol-5-ylmethyl)-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 |
C52H65N13O8
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| Molecular Weight |
1000.175
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)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/C52H65N13O8/c1-32-44(66)63-41(28-35-18-9-4-10-19-35)50(72)65-25-13-22-43(65)51(73)64-24-12-21-42(64)49(71)59-37(20-11-23-56-52(53)54)45(67)60-38(26-33-14-5-2-6-15-33)47(69)61-39(27-34-16-7-3-8-17-34)48(70)62-40(46(68)58-32)29-36-30-55-31-57-36/h2-10,14-19,30-32,37-43H,11-13,20-29H2,1H3,(H,55,57)(H,58,68)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,66)(H4,53,54,56)/t32-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
GRZFFQDNONUZFL-MGYOIZNYSA-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: PT01440, Melanocyte-stimulating hormone receptor