General Information of the Compound
| Compound ID |
CP0478368
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| Compound Name |
(1S,4S,10S,13R,18R,21S,24S,27S,30S,38S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-27-(2-amino-2-oxoethyl)-21-benzyl-38-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-24-methyl-3,9,12,20,23,26,29,32,36-nonaoxo-15,16,34-trithia-2,8,11,19,22,25,28,31,37-nonazatricyclo[29.4.4.04,8]nonatriacontane-18-carboxamide
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| Structure |
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| Formula |
C73H92N20O15S3
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| Molecular Weight |
1585.865
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| Canonical SMILES |
C[C@@H]1NC(=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]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](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/C73H92N20O15S3/c1-39-63(99)86-52(27-40-9-3-2-4-10-40)66(102)90-57(68(104)85-51(62(76)98)26-42-17-21-47(95)22-18-42)36-111-110-35-56(89-64(100)49(74)25-41-15-19-46(94)20-16-41)69(105)88-54(29-45-32-79-38-82-45)72(108)92-24-8-14-58(92)70(106)91-55-34-109-37-61(97)93(33-44(84-67(55)103)11-7-23-80-73(77)78)59(28-43-31-81-50-13-6-5-12-48(43)50)71(107)87-53(30-60(75)96)65(101)83-39/h2-6,9-10,12-13,15-22,31-32,38-39,44,49,51-59,81,94-95H,7-8,11,14,23-30,33-37,74H2,1H3,(H2,75,96)(H2,76,98)(H,79,82)(H,83,101)(H,84,103)(H,85,104)(H,86,99)(H,87,107)(H,88,105)(H,89,100)(H,90,102)(H,91,106)(H4,77,78,80)/t39-,44-,49-,51-,52-,53-,54-,55+,56-,57-,58-,59-/m0/s1
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| InChIKey |
VEILVGZVAAYSGV-LPUQDNEISA-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