General Information of the Compound
| Compound ID |
CP0404666
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| Compound Name |
(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C45H67N13O8
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| Molecular Weight |
918.114
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCNC(N)=N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H67N13O8/c1-3-4-16-36(54-31(2)59)43(65)53-27-41(63)56(21-11-10-19-46)29-40(62)55-37(24-32-13-6-5-7-14-32)44(66)58(22-12-20-50-45(48)49)30-42(64)57(28-39(61)52-26-38(47)60)23-18-33-25-51-35-17-9-8-15-34(33)35/h5-9,13-15,17,25,36-37,51H,3-4,10-12,16,18-24,26-30,46H2,1-2H3,(H2,47,60)(H,52,61)(H,53,65)(H,54,59)(H,55,62)(H4,48,49,50)/t36-,37+/m0/s1
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| InChIKey |
IHNVGECPERYALR-PQQNNWGCSA-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: PT01528, Melanocortin receptor 5