General Information of the Compound
| Compound ID |
CP0389874
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-21-benzyl-9-butyl-24-[3-(diaminomethylideneamino)propyl]-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-15-yl]acetamide
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| Structure |
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| Formula |
C48H68N12O9
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| Molecular Weight |
957.147
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)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]2CCCN2C1=O
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| InChI |
InChI=1S/C48H68N12O9/c1-3-4-18-34-46(68)60-26-13-21-38(60)47(69)59-25-12-20-37(59)45(67)55-32(19-11-24-52-48(50)51)41(63)57-35(27-31-16-9-6-10-17-31)44(66)54-33(23-22-30-14-7-5-8-15-30)42(64)58-36(28-39(49)61)43(65)53-29(2)40(62)56-34/h5-10,14-17,29,32-38H,3-4,11-13,18-28H2,1-2H3,(H2,49,61)(H,53,65)(H,54,66)(H,55,67)(H,56,62)(H,57,63)(H,58,64)(H4,50,51,52)/t29-,32-,33-,34-,35-,36-,37-,38+/m0/s1
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| InChIKey |
JOKDUJYLRRCMRY-PZMAVKSXSA-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