General Information of the Compound
| Compound ID |
CP0478968
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-9,21-dibenzyl-12-methyl-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 |
C50H66N12O8
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| Molecular Weight |
963.154
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)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/C50H66N12O8/c1-31-42(63)59-38(29-34-18-9-4-10-19-34)48(69)62-27-13-22-41(62)49(70)61-26-12-21-40(61)47(68)57-35(20-11-25-54-50(52)53)43(64)58-37(28-33-16-7-3-8-17-33)45(66)56-36(24-23-32-14-5-2-6-15-32)44(65)60-39(30-51)46(67)55-31/h2-10,14-19,31,35-41H,11-13,20-30,51H2,1H3,(H,55,67)(H,56,66)(H,57,68)(H,58,64)(H,59,63)(H,60,65)(H4,52,53,54)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
FGJWYXQUVLSPCC-ASFXGQTKSA-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