General Information of the Compound
| Compound ID |
CP0378943
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22R,25S,28R)-25-((1H-imidazol-4-yl)methyl)-16-((1H-indol-3-yl)methyl)-13-(2-amino-2-oxoethyl)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-28-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7,22-dibenzyl-19-(3-guanidinopropyl)-10-methyl-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxamide
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| Structure |
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| Formula |
C72H87N19O14S2
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| Molecular Weight |
1506.741
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=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/C72H87N19O14S2/c1-39-62(96)85-53(29-40-11-4-2-5-12-40)67(101)91-59(70(104)84-52(61(75)95)28-43-20-24-47(93)25-21-43)37-107-106-36-58(90-63(97)49(73)27-42-18-22-46(92)23-19-42)71(105)88-56(32-45-35-78-38-81-45)69(103)86-54(30-41-13-6-3-7-14-41)66(100)83-51(17-10-26-79-72(76)77)64(98)87-55(31-44-34-80-50-16-9-8-15-48(44)50)68(102)89-57(33-60(74)94)65(99)82-39/h2-9,11-16,18-25,34-35,38-39,49,51-59,80,92-93H,10,17,26-33,36-37,73H2,1H3,(H2,74,94)(H2,75,95)(H,78,81)(H,82,99)(H,83,100)(H,84,104)(H,85,96)(H,86,103)(H,87,98)(H,88,105)(H,89,102)(H,90,97)(H,91,101)(H4,76,77,79)/t39-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
VEIBXMZRLHAMLO-LANMVBEMSA-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