General Information of the Compound
| Compound ID |
CP0464640
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| Compound Name |
Ac-YRC(Me)*EHdFRWC(Me)NH2
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| Synonyms |
Ac-YRC(Me)*EHdFRWC(Me)NH2
CHEMBL427666
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| Structure |
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| Formula |
C62H85N19O13S2
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| Molecular Weight |
1368.616
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| Canonical SMILES |
CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C62H85N19O13S2/c1-34(82)73-45(26-36-17-19-39(83)20-18-36)56(90)74-43(16-10-24-70-62(66)67)54(88)81-50(32-96-3)60(94)76-44(21-22-51(84)85)55(89)79-48(28-38-30-68-33-72-38)59(93)77-46(25-35-11-5-4-6-12-35)57(91)75-42(15-9-23-69-61(64)65)53(87)78-47(58(92)80-49(31-95-2)52(63)86)27-37-29-71-41-14-8-7-13-40(37)41/h4-8,11-14,17-20,29-30,33,42-50,71,83H,9-10,15-16,21-28,31-32H2,1-3H3,(H2,63,86)(H,68,72)(H,73,82)(H,74,90)(H,75,91)(H,76,94)(H,77,93)(H,78,87)(H,79,89)(H,80,92)(H,81,88)(H,84,85)(H4,64,65,69)(H4,66,67,70)/t42-,43-,44-,45-,46+,47-,48-,49-,50-/m0/s1
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| InChIKey |
PWVUYOZSIWYFJW-MYBKRMQRSA-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
Clinical Information about the Compound