General Information of the Compound
| Compound ID |
CP0378867
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| Compound Name |
(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Synonyms |
BDBM50184361
CHEMBL413573
C[Nle-Val-D-Nal(2')-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C46H61N11O7
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| Molecular Weight |
880.064
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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](NC1=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C46H61N11O7/c1-4-5-14-34-42(61)57-39(26(2)3)45(64)56-36(23-27-17-18-28-11-6-7-12-29(28)22-27)43(62)54-35(16-10-21-50-46(48)49)41(60)55-37(24-30-25-51-32-15-9-8-13-31(30)32)44(63)53-33(40(47)59)19-20-38(58)52-34/h6-9,11-13,15,17-18,22,25-26,33-37,39,51H,4-5,10,14,16,19-21,23-24H2,1-3H3,(H2,47,59)(H,52,58)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H,57,61)(H4,48,49,50)/t33-,34-,35-,36+,37-,39-/m0/s1
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| InChIKey |
GVZTZLFKKLVBJF-JDABYTJISA-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