General Information of the Compound
| Compound ID |
CP0425739
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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-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-25-[(4-phenylphenyl)methyl]-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 |
C83H98N20O15S3
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| Molecular Weight |
1712.023
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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](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(cc2)-c2ccccc2)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/C83H98N20O15S3/c1-46-73(109)96-62(33-47-11-4-2-5-12-47)76(112)102-68(80(116)95-61(72(86)108)32-50-22-28-57(105)29-23-50)43-121-120-42-67(100-74(110)59(84)31-48-20-26-56(104)27-21-48)81(117)98-64(36-55-39-89-45-92-55)78(114)97-63(34-49-18-24-52(25-19-49)51-13-6-3-7-14-51)77(113)101-66-41-119-44-71(107)103(40-54(94-79(66)115)15-10-30-90-83(87)88)69(35-53-38-91-60-17-9-8-16-58(53)60)82(118)99-65(37-70(85)106)75(111)93-46/h2-9,11-14,16-29,38-39,45-46,54,59,61-69,91,104-105H,10,15,30-37,40-44,84H2,1H3,(H2,85,106)(H2,86,108)(H,89,92)(H,93,111)(H,94,115)(H,95,116)(H,96,109)(H,97,114)(H,98,117)(H,99,118)(H,100,110)(H,101,113)(H,102,112)(H4,87,88,90)/t46-,54-,59-,61-,62-,63+,64-,65-,66+,67-,68-,69-/m0/s1
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| InChIKey |
JNZZLOWHYPHQNM-SDPBZCNWSA-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