General Information of the Compound
| Compound ID |
CP0406035
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| Compound Name |
(S)-2-[(S)-2-[(S)-2-Butyrylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(4-hydroxy-phenyl)-propionylamino]-5-guanidino-pentanoic acid [(S)-1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C38H50N12O7
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| Molecular Weight |
786.895
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C38H50N12O7/c1-2-6-33(53)47-31(17-24-19-42-21-46-24)37(57)49-29(15-22-10-12-25(51)13-11-22)36(56)48-28(9-5-14-43-38(40)41)35(55)50-30(34(54)45-20-32(39)52)16-23-18-44-27-8-4-3-7-26(23)27/h3-4,7-8,10-13,18-19,21,28-31,44,51H,2,5-6,9,14-17,20H2,1H3,(H2,39,52)(H,42,46)(H,45,54)(H,47,53)(H,48,56)(H,49,57)(H,50,55)(H4,40,41,43)/t28-,29-,30-,31-/m0/s1
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| InChIKey |
KIFLITLQLYJCJB-ORYMTKCHSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor