General Information of the Compound
| Compound ID |
CP0376683
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| Compound Name |
(3S)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-aminooxy-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 |
C75H102N22O16
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| Molecular Weight |
1567.779
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
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| InChI |
InChI=1S/C75H102N22O16/c1-4-5-21-52(92-73(112)63(42(2)3)97-64(103)50(76)31-45-25-27-48(98)28-26-45)65(104)86-39-60(99)89-58(35-47-38-82-41-88-47)71(110)94-56(33-44-18-10-7-11-19-44)69(108)90-54(24-15-30-84-75(79)80)68(107)95-57(34-46-37-85-51-22-13-12-20-49(46)51)70(109)96-59(36-61(100)101)72(111)91-53(23-14-29-83-74(77)78)67(106)93-55(32-43-16-8-6-9-17-43)66(105)87-40-62(102)113-81/h6-13,16-20,22,25-28,37-38,41-42,50,52-59,63,85,98H,4-5,14-15,21,23-24,29-36,39-40,76,81H2,1-3H3,(H,82,88)(H,86,104)(H,87,105)(H,89,99)(H,90,108)(H,91,111)(H,92,112)(H,93,106)(H,94,110)(H,95,107)(H,96,109)(H,97,103)(H,100,101)(H4,77,78,83)(H4,79,80,84)/t50-,52-,53-,54-,55-,56+,57+,58-,59-,63-/m0/s1
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| InChIKey |
FPYYFGFPTJRMBR-TUQCDKPJSA-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