General Information of the Compound
| Compound ID |
CP0396259
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C40H45IN8O5
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| Molecular Weight |
844.755
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C40H45IN8O5/c1-24(50)46-33(21-26-12-15-27-7-2-3-8-28(27)19-26)38(53)47-32(11-6-18-45-40(43)44)37(52)48-34(20-25-13-16-31(41)17-14-25)39(54)49-23-30-10-5-4-9-29(30)22-35(49)36(42)51/h2-5,7-10,12-17,19,32-35H,6,11,18,20-23H2,1H3,(H2,42,51)(H,46,50)(H,47,53)(H,48,52)(H4,43,44,45)/t32-,33+,34+,35-/m0/s1
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| InChIKey |
UUHBORGJBOZMRT-FLLNZLDLSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor