General Information of the Compound
| Compound ID |
CP0412765
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| Compound Name |
(2R,5S,8S,11S,25S)-25-amino-5-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-2-(naphthalen-2-ylmethyl)-3,6,9,17,20,26-hexaoxo-1,4,7,10,16-pentazacyclohexacosane-11-carboxamide
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| Synonyms |
CHEMBL267265
C[CO-(CH2)2-CO-Nle-D-Nal(2)-Arg-Trp-Lys]-NH2
c[CO-(CH2)2-CO-Nle-D-Nal(2)-Arg-Trp-Lys]-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 |
N[C@H]1CCCCC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H61N11O7/c47-34-14-5-3-12-32(58)20-21-40(59)51-22-8-7-16-36(41(48)60)54-45(64)39(26-31-27-53-35-15-6-4-13-33(31)35)57-43(62)37(17-9-23-52-46(49)50)55-44(63)38(56-42(34)61)25-28-18-19-29-10-1-2-11-30(29)24-28/h1-2,4,6,10-11,13,15,18-19,24,27,34,36-39,53H,3,5,7-9,12,14,16-17,20-23,25-26,47H2,(H2,48,60)(H,51,59)(H,54,64)(H,55,63)(H,56,61)(H,57,62)(H4,49,50,52)/t34-,36-,37-,38+,39-/m0/s1
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| InChIKey |
KDTZLQMUHBEBMZ-OUBWENQOSA-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