General Information of the Compound
| Compound ID |
CP0402864
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C72H101N19O15
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| Molecular Weight |
1472.718
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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)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)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(N)=O
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| InChI |
InChI=1S/C72H101N19O15/c1-41(2)33-51(89-70(106)60(42(3)4)90-61(97)48(73)34-46-26-28-47(92)29-27-46)62(98)82-40-58(94)91-32-16-25-56(91)69(105)88-54(37-45-21-12-7-13-22-45)66(102)83-50(24-15-31-80-72(77)78)65(101)86-53(36-44-19-10-6-11-20-44)67(103)87-55(38-59(95)96)68(104)84-49(23-14-30-79-71(75)76)64(100)85-52(63(99)81-39-57(74)93)35-43-17-8-5-9-18-43/h5-13,17-22,26-29,41-42,48-56,60,92H,14-16,23-25,30-40,73H2,1-4H3,(H2,74,93)(H,81,99)(H,82,98)(H,83,102)(H,84,104)(H,85,100)(H,86,101)(H,87,103)(H,88,105)(H,89,106)(H,90,97)(H,95,96)(H4,75,76,79)(H4,77,78,80)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1
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| InChIKey |
DTSQZRACMCUTMR-OWPINPDTSA-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: PT00911, Melanocyte-stimulating hormone receptor