General Information of the Compound
| Compound ID |
CP0859554
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| Compound Name |
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-amino-2-oxo-ethyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C76H103N23O17
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| Molecular Weight |
1610.804
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| Canonical SMILES |
CC(=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(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C76H103N23O17/c1-44(100)90-52(34-47-36-80-43-89-47)68(109)92-51(32-45-14-3-2-4-15-45)67(108)91-50(18-7-25-81-76(78)79)66(107)93-53(33-46-35-82-49-17-6-5-16-48(46)49)75(116)99-31-13-24-59(99)74(115)88-42-65(106)98-30-12-23-58(98)73(114)87-41-64(105)97-29-11-22-57(97)72(113)86-40-63(104)96-28-10-21-56(96)71(112)85-39-62(103)95-27-9-20-55(95)70(111)84-38-61(102)94-26-8-19-54(94)69(110)83-37-60(77)101/h2-6,14-17,35-36,43,50-59,82H,7-13,18-34,37-42H2,1H3,(H2,77,101)(H,80,89)(H,83,110)(H,84,111)(H,85,112)(H,86,113)(H,87,114)(H,88,115)(H,90,100)(H,91,108)(H,92,109)(H,93,107)(H4,78,79,81)/t50-,51+,52+,53+,54-,55+,56+,57+,58+,59+/m0/s1
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| InChIKey |
YTZSQMFKINJFMG-VDMXHDAPSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor