General Information of the Compound
| Compound ID |
CP0390484
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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]-4-methylpentanoyl]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 |
C75H101N19O15
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| Molecular Weight |
1508.751
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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](CC(C)C)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/C75H101N19O15/c1-41(2)28-54(93-74(109)64(43(5)6)94-65(100)51(76)30-46-23-25-49(95)26-24-46)66(101)84-39-62(97)86-59(34-48-37-80-40-85-48)72(107)90-57(32-45-18-11-8-12-19-45)70(105)88-55(29-42(3)4)69(104)91-58(33-47-36-82-52-21-14-13-20-50(47)52)71(106)92-60(35-63(98)99)73(108)87-53(22-15-27-81-75(78)79)68(103)89-56(67(102)83-38-61(77)96)31-44-16-9-7-10-17-44/h7-14,16-21,23-26,36-37,40-43,51,53-60,64,82,95H,15,22,27-35,38-39,76H2,1-6H3,(H2,77,96)(H,80,85)(H,83,102)(H,84,101)(H,86,97)(H,87,108)(H,88,105)(H,89,103)(H,90,107)(H,91,104)(H,92,106)(H,93,109)(H,94,100)(H,98,99)(H4,78,79,81)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
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| InChIKey |
QEPJRHCJSLUZAD-UDQMZMDLSA-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: PT00911, Melanocyte-stimulating hormone receptor