General Information of the Compound
| Compound ID |
CP0460474
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]acetamide
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| Structure |
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| Formula |
C53H66N14O9
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| Molecular Weight |
1043.2
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| Canonical SMILES |
NC(=O)C[C@@H]1NC(=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)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C53H66N14O9/c54-44(68)29-40-49(73)63-39(28-35-30-57-31-59-35)48(72)65-41(27-34-17-8-3-9-18-34)51(75)67-24-12-21-43(67)52(76)66-23-11-20-42(66)50(74)60-36(19-10-22-58-53(55)56)45(69)61-37(25-32-13-4-1-5-14-32)46(70)62-38(47(71)64-40)26-33-15-6-2-7-16-33/h1-9,13-18,30-31,36-43H,10-12,19-29H2,(H2,54,68)(H,57,59)(H,60,74)(H,61,69)(H,62,70)(H,63,73)(H,64,71)(H,65,72)(H4,55,56,58)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
FZCYFFOFHSYNET-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
Protein ID: PT01440, Melanocyte-stimulating hormone receptor