General Information of the Compound
| Compound ID |
CP0390435
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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-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 |
C73H100N18O15
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| Molecular Weight |
1469.714
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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](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/C73H100N18O15/c1-41(2)29-52(90-72(106)62(43(5)6)91-63(97)50(74)31-47-24-26-49(92)27-25-47)64(98)81-39-60(94)83-57(35-48-37-78-40-82-48)70(104)88-55(33-45-19-12-8-13-20-45)68(102)85-53(30-42(3)4)67(101)87-56(34-46-21-14-9-15-22-46)69(103)89-58(36-61(95)96)71(105)84-51(23-16-28-79-73(76)77)66(100)86-54(65(99)80-38-59(75)93)32-44-17-10-7-11-18-44/h7-15,17-22,24-27,37,40-43,50-58,62,92H,16,23,28-36,38-39,74H2,1-6H3,(H2,75,93)(H,78,82)(H,80,99)(H,81,98)(H,83,94)(H,84,105)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H,90,106)(H,91,97)(H,95,96)(H4,76,77,79)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
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| InChIKey |
CVFGCUVAZVPTRO-SQHIJRFYSA-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