General Information of the Compound
| Compound ID |
CP0050698
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-(4-Chloro-benzenesulfonylamino)-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C38H44ClN11O6S
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| Molecular Weight |
818.361
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C38H44ClN11O6S/c39-25-12-14-27(15-13-25)57(55,56)50-33(19-26-21-43-22-46-26)37(54)49-32(17-23-7-2-1-3-8-23)36(53)47-30(11-6-16-44-38(41)42)35(52)48-31(34(40)51)18-24-20-45-29-10-5-4-9-28(24)29/h1-5,7-10,12-15,20-22,30-33,45,50H,6,11,16-19H2,(H2,40,51)(H,43,46)(H,47,53)(H,48,52)(H,49,54)(H4,41,42,44)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
NPVNOTIZHSHLKZ-YRCZKMHPSA-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: PT00911, Melanocyte-stimulating hormone receptor