General Information of the Compound
| Compound ID |
CP0407291
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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]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C72H100N16O15
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| Molecular Weight |
1429.689
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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](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/C72H100N16O15/c1-41(2)32-51(86-71(103)61(43(5)6)87-62(94)49(73)34-47-26-28-48(89)29-27-47)63(95)79-40-59(91)88-31-17-25-57(88)70(102)85-55(37-46-22-14-9-15-23-46)68(100)81-52(33-42(3)4)66(98)83-54(36-45-20-12-8-13-21-45)67(99)84-56(38-60(92)93)69(101)80-50(24-16-30-77-72(75)76)65(97)82-53(64(96)78-39-58(74)90)35-44-18-10-7-11-19-44/h7-15,18-23,26-29,41-43,49-57,61,89H,16-17,24-25,30-40,73H2,1-6H3,(H2,74,90)(H,78,96)(H,79,95)(H,80,101)(H,81,100)(H,82,97)(H,83,98)(H,84,99)(H,85,102)(H,86,103)(H,87,94)(H,92,93)(H4,75,76,77)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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| InChIKey |
OFHSVORZHRSITE-ZRALRULHSA-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