General Information of the Compound
| Compound ID |
CP0393258
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C79H103N21O16
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| Molecular Weight |
1602.824
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C79H103N21O16/c1-4-5-20-56(95-77(116)67(44(2)3)100-68(107)54(80)33-46-25-28-52(101)29-26-46)69(108)89-41-64(102)92-62(37-51-40-85-43-91-51)75(114)97-60(35-47-24-27-48-17-9-10-18-49(48)32-47)73(112)93-58(23-14-31-87-79(83)84)72(111)98-61(36-50-39-88-55-21-12-11-19-53(50)55)74(113)99-63(38-65(103)104)76(115)94-57(22-13-30-86-78(81)82)71(110)96-59(70(109)90-42-66(105)106)34-45-15-7-6-8-16-45/h6-12,15-19,21,24-29,32,39-40,43-44,54,56-63,67,88,101H,4-5,13-14,20,22-23,30-31,33-38,41-42,80H2,1-3H3,(H,85,91)(H,89,108)(H,90,109)(H,92,102)(H,93,112)(H,94,115)(H,95,116)(H,96,110)(H,97,114)(H,98,111)(H,99,113)(H,100,107)(H,103,104)(H,105,106)(H4,81,82,86)(H4,83,84,87)/t54-,56-,57-,58-,59-,60+,61-,62-,63-,67-/m0/s1
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| InChIKey |
OKHXBJLIBJDJMV-KQWISETMSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor