General Information of the Compound
Compound ID |
CP0402862
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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]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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 |
CC(C)C[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/c1-41(2)29-54(95-73(112)63(42(3)4)96-64(103)50(76)30-45-23-25-48(97)26-24-45)65(104)85-38-60(98)88-58(34-47-37-81-40-87-47)71(110)92-56(32-44-17-9-6-10-18-44)69(108)89-53(22-14-28-83-75(79)80)68(107)93-57(33-46-36-84-51-20-12-11-19-49(46)51)70(109)94-59(35-61(99)100)72(111)90-52(21-13-27-82-74(77)78)67(106)91-55(66(105)86-39-62(101)102)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,84,97H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H,81,87)(H,85,104)(H,86,105)(H,88,98)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,107)(H,94,109)(H,95,112)(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 |
XANHKAKFNIWYOE-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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