General Information of the Compound
| Compound ID |
CP0487819
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-19-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-11,25-dibenzyl-3,6,9,12,20,23,26,36-octahydroxy-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]-5-(2-hydroxy-2-iminoethyl)-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-32-oxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriaconta-3,6,9,12,20,23,26,35-octaene-14-carboximidic acid
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| Structure |
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| Formula |
C77H94N18O15S3
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| Molecular Weight |
1607.911
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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)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/C77H94N18O15S3/c1-43-68(101)88-57(30-44-12-4-2-5-13-44)71(104)94-63(75(108)87-56(67(81)100)29-47-21-25-52(97)26-22-47)40-113-112-39-62(92-69(102)54(79)28-46-19-23-51(96)24-20-46)76(109)90-59(33-50-36-82-42-84-50)73(106)89-58(31-45-14-6-3-7-15-45)72(105)93-61-38-111-41-66(99)95(37-49(86-74(61)107)16-10-11-27-78)64(32-48-35-83-55-18-9-8-17-53(48)55)77(110)91-60(34-65(80)98)70(103)85-43/h2-9,12-15,17-26,35-36,42-43,49,54,56-64,83,96-97H,10-11,16,27-34,37-41,78-79H2,1H3,(H2,80,98)(H2,81,100)(H,82,84)(H,85,103)(H,86,107)(H,87,108)(H,88,101)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,104)/t43-,49-,54-,56-,57-,58+,59-,60-,61+,62-,63-,64-/m0/s1
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| InChIKey |
NWHFBPXVJZXMAY-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