General Information of the Compound
| Compound ID |
CP0432200
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| Compound Name |
1-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46S)-43-benzyl-4,19-bis[(2S)-butan-2-yl]-34-(3-carbamimidamidopropyl)-28-[(1S)-1-hydroxyethyl]-22-(hydroxymethyl)-46-(1H-imidazol-5-ylmethyl)-37-(1H-indol-3-ylmethyl)-25-methyl-3,6,12,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-50,51-dithia-2,5,11,17,20,23,26,29,32,35,38,41,44,47-tetradecazatetracyclo[29.17.4.07,11.013,17]dopentacontan-40-yl]propyl]guanidine
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| Structure |
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| Formula |
C76H111N23O16S2
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| Molecular Weight |
1667.003
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
DBJGVYJTQHCOAH-KTIGORNTSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor