General Information of the Compound
| Compound ID |
CP0403239
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| Compound Name |
(3S,8S,11S,14S,17R,20R)-17-benzyl-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
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| Synonyms |
CHEMBL381739
C[Nle-Pro-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Pro-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C42H57N11O7
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| Molecular Weight |
827.988
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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](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O)C(N)=O
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| InChI |
InChI=1S/C42H57N11O7/c1-2-3-14-31-41(60)53-21-10-17-34(53)40(59)52-32(22-25-11-5-4-6-12-25)38(57)50-30(16-9-20-46-42(44)45)37(56)51-33(23-26-24-47-28-15-8-7-13-27(26)28)39(58)49-29(36(43)55)18-19-35(54)48-31/h4-8,11-13,15,24,29-34,47H,2-3,9-10,14,16-23H2,1H3,(H2,43,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)(H,52,59)(H4,44,45,46)/t29-,30-,31-,32+,33-,34+/m0/s1
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| InChIKey |
AKNCBPIMUGVGES-IPLXUGDNSA-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