General Information of the Compound
| Compound ID |
CP0403572
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(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]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[C@@H](CCCCN)C(=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/c1-3-4-16-35(54-30(2)59)42(64)53-27-39(61)55-36(18-10-11-20-46)43(65)56-37(24-31-13-6-5-7-14-31)44(66)58(22-12-21-50-45(48)49)29-41(63)57(28-40(62)52-26-38(47)60)23-19-32-25-51-34-17-9-8-15-33(32)34/h5-9,13-15,17,25,35-37,51H,3-4,10-12,16,18-24,26-29,46H2,1-2H3,(H2,47,60)(H,52,62)(H,53,64)(H,54,59)(H,55,61)(H,56,65)(H4,48,49,50)/t35-,36-,37+/m0/s1
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| InChIKey |
AIGFLHWPHRJXFZ-AGSXMJPOSA-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