General Information of the Compound
| Compound ID |
CP0378449
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| Compound Name |
(4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
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| Synonyms |
CHEMBL253789
C[CO-2,3-pyrazine-CO-D-Nal(2)-Arg-Trp-Lys]-NH2
c[CO-2,3-pyrazine-CO-D-Nal(2)-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C42H48N12O6
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| Molecular Weight |
816.924
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2nccnc2C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H48N12O6/c43-36(55)30-12-5-6-16-48-40(59)34-35(47-19-18-46-34)41(60)54-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(57)52-31(13-7-17-49-42(44)45)37(56)53-33(39(58)51-30)22-27-23-50-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,18-20,23,30-33,50H,5-7,12-13,16-17,21-22H2,(H2,43,55)(H,48,59)(H,51,58)(H,52,57)(H,53,56)(H,54,60)(H4,44,45,49)/t30-,31-,32+,33-/m0/s1
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| InChIKey |
YIHQUVPRWHIYHB-SSNHPIBPSA-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