General Information of the Compound
| Compound ID |
CP0474302
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| Compound Name |
(R)-trans-(2R,5S,8S,11S,14S,17S,20R,25R,28R,31S)-31-((1H-imidazol-5-yl)methyl)-8-((1H-indol-3-yl)methyl)-11-(2-amino-2-oxoethyl)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-25-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-2,17-dibenzyl-5-(3-guanidinopropyl)-14-methyl-3,6,9,12,15,18,26,29,33-nonaoxo-22,23,35-trithia-1,4,7,10,13,16,19,27,30-nonaazabicyclo[26.4.4]hexatriacontane-20-carboxamide
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| Structure |
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| Formula |
C77H94N20O15S3
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| Molecular Weight |
1635.925
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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)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)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/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(H4,81,82,84)/t42-,49-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
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| InChIKey |
LJABAIOSDNQOHO-FBOVWTABSA-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