General Information of the Compound
| Compound ID |
CP0418040
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-34-(4-carbamimidamidobutyl)-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
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| Structure |
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| Formula |
C78H96N20O15S3
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| Molecular Weight |
1649.952
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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](CCCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)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/C78H96N20O15S3/c1-43-68(104)91-57(30-44-12-4-2-5-13-44)71(107)97-63(75(111)90-56(67(81)103)29-47-21-25-52(100)26-22-47)40-116-115-39-62(95-69(105)54(79)28-46-19-23-51(99)24-20-46)76(112)93-59(33-50-36-84-42-87-50)73(109)92-58(31-45-14-6-3-7-15-45)72(108)96-61-38-114-41-66(102)98(37-49(89-74(61)110)16-10-11-27-85-78(82)83)64(32-48-35-86-55-18-9-8-17-53(48)55)77(113)94-60(34-65(80)101)70(106)88-43/h2-9,12-15,17-26,35-36,42-43,49,54,56-64,86,99-100H,10-11,16,27-34,37-41,79H2,1H3,(H2,80,101)(H2,81,103)(H,84,87)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,109)(H,93,112)(H,94,113)(H,95,105)(H,96,108)(H,97,107)(H4,82,83,85)/t43-,49-,54-,56-,57-,58+,59-,60-,61+,62-,63-,64-/m0/s1
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| InChIKey |
OPOVMSXOYHIUDD-UQNATJPTSA-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