General Information of the Compound
| Compound ID |
CP0378448
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| Compound Name |
(2R,5S,8S,11S,25S)-25-amino-2-benzyl-5-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-3,6,9,17,20,26-hexaoxo-1,4,7,10,16-pentazacyclohexacosane-11-carboxamide
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| Synonyms |
CHEMBL411391
C[CO-(CH2)2-CO-Nle-D-Phe-Arg-Trp-Lys]-NH2
c[CO-(CH2)2-CO-Nle-D-Phe-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C42H59N11O7
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| Molecular Weight |
830.004
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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](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H59N11O7/c43-30-15-6-4-13-28(54)19-20-36(55)47-21-9-8-17-32(37(44)56)50-41(60)35(24-27-25-49-31-16-7-5-14-29(27)31)53-39(58)33(18-10-22-48-42(45)46)51-40(59)34(52-38(30)57)23-26-11-2-1-3-12-26/h1-3,5,7,11-12,14,16,25,30,32-35,49H,4,6,8-10,13,15,17-24,43H2,(H2,44,56)(H,47,55)(H,50,60)(H,51,59)(H,52,57)(H,53,58)(H4,45,46,48)/t30-,32-,33-,34+,35-/m0/s1
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| InChIKey |
HWDXGLQUFJWIAC-DIWSUELLSA-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