General Information of the Compound
| Compound ID |
CP0376106
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-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-phenylpropanoyl]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 |
C75H101N21O16
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| Molecular Weight |
1552.764
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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](Cc1ccccc1)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/C75H101N21O16/c1-4-5-21-52(91-73(112)63(42(2)3)96-64(103)50(76)31-45-25-27-48(97)28-26-45)65(104)85-39-60(98)88-58(35-47-38-81-41-87-47)71(110)93-56(33-44-18-10-7-11-19-44)69(108)89-54(24-15-30-83-75(79)80)68(107)94-57(34-46-37-84-51-22-13-12-20-49(46)51)70(109)95-59(36-61(99)100)72(111)90-53(23-14-29-82-74(77)78)67(106)92-55(66(105)86-40-62(101)102)32-43-16-8-6-9-17-43/h6-13,16-20,22,25-28,37-38,41-42,50,52-59,63,84,97H,4-5,14-15,21,23-24,29-36,39-40,76H2,1-3H3,(H,81,87)(H,85,104)(H,86,105)(H,88,98)(H,89,108)(H,90,111)(H,91,112)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,103)(H,99,100)(H,101,102)(H4,77,78,82)(H4,79,80,83)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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| InChIKey |
FLQGGHIOZAPIQO-JDFSLKTNSA-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