General Information of the Compound
| Compound ID |
CP0390482
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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-(1H-indol-3-yl)propanoyl]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 |
C74H102N20O15
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| Molecular Weight |
1511.755
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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](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(N)=O
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| InChI |
InChI=1S/C74H102N20O15/c1-41(2)32-53(92-72(109)62(42(3)4)93-63(100)49(75)33-45-25-27-47(95)28-26-45)64(101)85-40-60(97)94-31-15-24-58(94)71(108)91-55(35-44-18-9-6-10-19-44)68(105)86-52(23-14-30-82-74(79)80)67(104)89-56(36-46-38-83-50-21-12-11-20-48(46)50)69(106)90-57(37-61(98)99)70(107)87-51(22-13-29-81-73(77)78)66(103)88-54(65(102)84-39-59(76)96)34-43-16-7-5-8-17-43/h5-12,16-21,25-28,38,41-42,49,51-58,62,83,95H,13-15,22-24,29-37,39-40,75H2,1-4H3,(H2,76,96)(H,84,102)(H,85,101)(H,86,105)(H,87,107)(H,88,103)(H,89,104)(H,90,106)(H,91,108)(H,92,109)(H,93,100)(H,98,99)(H4,77,78,81)(H4,79,80,82)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
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| InChIKey |
RVEIEULWMVBMRD-VOOUCTBASA-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