General Information of the Compound
| Compound ID |
CP0432514
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| Compound Name |
(2S,5S,8R,11S,14S,17S)-5-(3-amino-3-oxopropyl)-2-butyl-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-hexazacycloicosane-17-carboxamide
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| Synonyms |
BDBM50184355
CHEMBL204310
C[Nle-Gln-D-Nal(2')-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C46H60N12O8
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| Molecular Weight |
909.062
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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(N)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H60N12O8/c1-2-3-12-33-41(62)56-35(17-19-38(47)59)43(64)57-36(23-26-15-16-27-9-4-5-10-28(27)22-26)44(65)55-34(14-8-21-51-46(49)50)42(63)58-37(24-29-25-52-31-13-7-6-11-30(29)31)45(66)54-32(40(48)61)18-20-39(60)53-33/h4-7,9-11,13,15-16,22,25,32-37,52H,2-3,8,12,14,17-21,23-24H2,1H3,(H2,47,59)(H2,48,61)(H,53,60)(H,54,66)(H,55,65)(H,56,62)(H,57,64)(H,58,63)(H4,49,50,51)/t32-,33-,34-,35-,36+,37-/m0/s1
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| InChIKey |
TUOOEJAUOYDGGA-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