General Information of the Compound
| Compound ID |
CP0478365
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-19-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-11,25-dibenzyl-34-(3-carbamimidamidopropyl)-3,6,9,12,20,23,26,36-octahydroxy-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]-5-(2-hydroxy-2-iminoethyl)-2-(1H-indol-3-ylmethyl)-8,22-dimethyl-32-oxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriaconta-3,6,9,12,20,23,26,35-octaene-14-carboximidic acid
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| Structure |
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| Formula |
C74H92N18O15S3
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| Molecular Weight |
1569.862
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C74H92N18O15S3/c1-40-64(98)87-55(31-43-14-7-4-8-15-43)69(103)91-59(72(106)85-53(63(77)97)29-45-21-25-49(94)26-22-45)38-110-109-37-58(89-66(100)51(75)28-44-19-23-48(93)24-20-44)70(104)83-41(2)65(99)86-54(30-42-12-5-3-6-13-42)68(102)90-57-36-108-39-62(96)92(35-47(84-71(57)105)16-11-27-80-74(78)79)60(32-46-34-81-52-18-10-9-17-50(46)52)73(107)88-56(33-61(76)95)67(101)82-40/h3-10,12-15,17-26,34,40-41,47,51,53-60,81,93-94H,11,16,27-33,35-39,75H2,1-2H3,(H2,76,95)(H2,77,97)(H,82,101)(H,83,104)(H,84,105)(H,85,106)(H,86,99)(H,87,98)(H,88,107)(H,89,100)(H,90,102)(H,91,103)(H4,78,79,80)/t40-,41-,47-,51-,53-,54+,55-,56-,57+,58-,59-,60-/m0/s1
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| InChIKey |
HCEITYKMCSXXGB-RSXGRFIASA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor