General Information of the Compound
| Compound ID |
CP0577292
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| Compound Name |
(5R,8S,11S,14R,17S,20R)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-21,21-dimethyl-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-5-carboxamide
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| Structure |
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| Formula |
C56H74N14O8S2
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| Molecular Weight |
1135.432
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CSCc2ccccc2CSC1(C)C)C(N)=O
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| InChI |
InChI=1S/C56H74N14O8S2/c1-5-6-20-41(64-33(2)71)50(74)70-47-54(78)68-45(26-38-28-60-32-63-38)53(77)66-43(24-34-15-8-7-9-16-34)51(75)65-42(22-14-23-61-55(58)59)49(73)67-44(25-37-27-62-40-21-13-12-19-39(37)40)52(76)69-46(48(57)72)31-79-29-35-17-10-11-18-36(35)30-80-56(47,3)4/h7-13,15-19,21,27-28,32,41-47,62H,5-6,14,20,22-26,29-31H2,1-4H3,(H2,57,72)(H,60,63)(H,64,71)(H,65,75)(H,66,77)(H,67,73)(H,68,78)(H,69,76)(H,70,74)(H4,58,59,61)/t41-,42-,43+,44-,45-,46-,47+/m0/s1
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| InChIKey |
WLIRRQCYHFOXGC-SIXPOYHZSA-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