General Information of the Compound
| Compound ID |
CP0426429
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-18,21-dibenzyl-9-butyl-15-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-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 |
C49H72N14O9
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| Molecular Weight |
1001.204
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)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/C49H72N14O9/c1-2-3-18-34-46(71)63-26-13-22-39(63)47(72)62-25-12-21-38(62)45(70)57-33(20-11-24-55-49(52)53)40(65)59-36(28-31-16-8-5-9-17-31)43(68)60-35(27-30-14-6-4-7-15-30)42(67)56-32(19-10-23-54-48(50)51)41(66)61-37(29-64)44(69)58-34/h4-9,14-17,32-39,64H,2-3,10-13,18-29H2,1H3,(H,56,67)(H,57,70)(H,58,69)(H,59,65)(H,60,68)(H,61,66)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,38-,39+/m0/s1
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| InChIKey |
WJLPZNFDOOUOKW-DLRCZLJRSA-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