General Information of the Compound
| Compound ID |
CP0217814
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-(2,2-Dimethyl-propionylamino)-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 |
C37H49N11O5
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| Molecular Weight |
727.871
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| Canonical SMILES |
CC(C)(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C37H49N11O5/c1-37(2,3)35(53)48-30(18-24-20-41-21-44-24)34(52)47-29(16-22-10-5-4-6-11-22)33(51)45-27(14-9-15-42-36(39)40)32(50)46-28(31(38)49)17-23-19-43-26-13-8-7-12-25(23)26/h4-8,10-13,19-21,27-30,43H,9,14-18H2,1-3H3,(H2,38,49)(H,41,44)(H,45,51)(H,46,50)(H,47,52)(H,48,53)(H4,39,40,42)/t27-,28-,29-,30-/m0/s1
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| InChIKey |
XCXOPMSFLOPCFL-KRCBVYEFSA-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