General Information of the Compound
| Compound ID |
CP0441512
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| Compound Name |
3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid
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| Synonyms |
BDBM50184354
CHEMBL383250
C[Nle-Glu-D-Nal(2')-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C46H59N11O9
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| Molecular Weight |
910.046
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H59N11O9/c1-2-3-12-33-41(62)55-35(18-20-39(59)60)43(64)56-36(23-26-15-16-27-9-4-5-10-28(27)22-26)44(65)54-34(14-8-21-50-46(48)49)42(63)57-37(24-29-25-51-31-13-7-6-11-30(29)31)45(66)53-32(40(47)61)17-19-38(58)52-33/h4-7,9-11,13,15-16,22,25,32-37,51H,2-3,8,12,14,17-21,23-24H2,1H3,(H2,47,61)(H,52,58)(H,53,66)(H,54,65)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,48,49,50)/t32-,33-,34-,35-,36+,37-/m0/s1
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| InChIKey |
PAILFUNFWZLMMN-BWBQVKFQSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound