General Information of the Compound
| Compound ID |
CP0408819
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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)-25,41,47-trimethyl-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 |
C78H115N23O16S2
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| Molecular Weight |
1695.057
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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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[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/C78H115N23O16S2/c1-9-41(3)60-71(112)94-55-39-119-118-38-54(67(108)97-62(44(6)103)72(113)88-43(5)63(104)92-53(37-102)66(107)96-61(42(4)10-2)76(117)101-31-19-27-58(101)75(116)100-30-18-26-57(100)69(110)95-60)93-64(105)50(24-16-28-84-77(79)80)89-65(106)51(33-46-35-86-49-23-15-14-22-48(46)49)90-68(109)56(25-17-29-85-78(81)82)98(7)73(114)52(32-45-20-12-11-13-21-45)91-70(111)59(99(8)74(55)115)34-47-36-83-40-87-47/h11-15,20-23,35-36,40-44,50-62,86,102-103H,9-10,16-19,24-34,37-39H2,1-8H3,(H,83,87)(H,88,113)(H,89,106)(H,90,109)(H,91,111)(H,92,104)(H,93,105)(H,94,112)(H,95,110)(H,96,107)(H,97,108)(H4,79,80,84)(H4,81,82,85)/t41-,42-,43-,44-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
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| InChIKey |
NYPHFSVDECEUQK-IRLNSCPWSA-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