General Information of the Compound
| Compound ID |
CP0182893
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-[2-(4-Chloro-phenyl)-acetylamino]-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 |
C40H46ClN11O5
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| Molecular Weight |
796.333
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C40H46ClN11O5/c41-27-14-12-25(13-15-27)18-35(53)49-34(20-28-22-45-23-48-28)39(57)52-33(17-24-7-2-1-3-8-24)38(56)50-31(11-6-16-46-40(43)44)37(55)51-32(36(42)54)19-26-21-47-30-10-5-4-9-29(26)30/h1-5,7-10,12-15,21-23,31-34,47H,6,11,16-20H2,(H2,42,54)(H,45,48)(H,49,53)(H,50,56)(H,51,55)(H,52,57)(H4,43,44,46)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
AUPOJQYWSLXSAP-CUPIEXAXSA-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