General Information of the Compound
| Compound ID |
CP0478366
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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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8,34-dimethyl-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 |
C74H87N17O15S3
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| Molecular Weight |
1550.815
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| Canonical SMILES |
C[C@H]1CN2[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CSCC2=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C74H87N17O15S3/c1-40-34-91-61(29-46-32-79-52-16-10-9-15-50(46)52)74(106)87-57(31-62(76)94)67(99)82-41(2)65(97)84-54(27-42-11-5-3-6-12-42)68(100)90-60(72(104)83-53(64(77)96)26-45-19-23-49(93)24-20-45)37-109-108-36-59(88-66(98)51(75)25-44-17-21-48(92)22-18-44)73(105)86-56(30-47-33-78-39-80-47)70(102)85-55(28-43-13-7-4-8-14-43)69(101)89-58(71(103)81-40)35-107-38-63(91)95/h3-24,32-33,39-41,51,53-61,79,92-93H,25-31,34-38,75H2,1-2H3,(H2,76,94)(H2,77,96)(H,78,80)(H,81,103)(H,82,99)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,87,106)(H,88,98)(H,89,101)(H,90,100)/t40-,41-,51-,53-,54-,55+,56-,57-,58+,59-,60-,61-/m0/s1
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| InChIKey |
WZWRPPXTHKSPII-YVFDGVDHSA-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