General Information of the Compound
| Compound ID |
CP0427289
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| Compound Name |
(1S,2S,5S,8S,11S,14R,19R,22S,25R,28S)-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-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,34-nonaoxo-16,17,36-trithia-4,7,10,13,21,24,27,30-octazatricyclo[26.5.4.01,30]heptatriacontane-14-carboxamide
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| Structure |
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| Formula |
C75H86N16O15S3
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| Molecular Weight |
1547.811
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[C@]23CCCN2C(=O)[C@@H](CSCC3=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/C75H86N16O15S3/c1-41-65(97)84-55(29-42-11-4-2-5-12-42)69(101)89-60(72(104)83-54(64(78)96)28-45-19-23-49(93)24-20-45)38-109-108-37-59(88-67(99)52(76)27-44-17-21-48(92)22-18-44)73(105)87-57(32-47-35-79-40-81-47)71(103)86-56(30-43-13-6-3-7-14-43)70(102)90-61-36-107-39-62(94)75(25-10-26-91(75)74(61)106)51(31-46-34-80-53-16-9-8-15-50(46)53)66(98)85-58(33-63(77)95)68(100)82-41/h2-9,11-24,34-35,40-41,51-52,54-61,80,92-93H,10,25-33,36-39,76H2,1H3,(H2,77,95)(H2,78,96)(H,79,81)(H,82,100)(H,83,104)(H,84,97)(H,85,98)(H,86,103)(H,87,105)(H,88,99)(H,89,101)(H,90,102)/t41-,51+,52-,54-,55-,56+,57-,58-,59-,60-,61+,75-/m0/s1
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| InChIKey |
UPVUZHSJQHSUQD-DQRIJPQFSA-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