General Information of the Compound
| Compound ID |
CP0427899
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| Compound Name |
(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
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| Synonyms |
CHEMBL253574
C[CO-o-C6H4-CO-Pro-D-Phe-Arg-Trp-Lys]-NH2
c[CO-o-C6H4-CO-Pro-D-Phe-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C45H55N11O7
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| Molecular Weight |
862.005
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C45H55N11O7/c46-38(57)33-18-8-9-21-49-39(58)30-15-4-5-16-31(30)44(63)56-23-11-20-37(56)43(62)55-35(24-27-12-2-1-3-13-27)41(60)53-34(19-10-22-50-45(47)48)40(59)54-36(42(61)52-33)25-28-26-51-32-17-7-6-14-29(28)32/h1-7,12-17,26,33-37,51H,8-11,18-25H2,(H2,46,57)(H,49,58)(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H4,47,48,50)/t33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
CLUDKTYPSAGGGT-GJOOVXBSSA-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