General Information of the Compound
| Compound ID |
CP0396251
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| Compound Name |
(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C41H45IN8O5S
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| Molecular Weight |
888.833
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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)N[C@@H](Cc1csc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C41H45IN8O5S/c1-24(51)47-34(21-26-12-15-27-7-2-3-8-28(27)19-26)39(54)48-32(10-6-18-46-41(44)45)38(53)50-35(20-25-13-16-30(42)17-14-25)40(55)49-33(37(43)52)22-29-23-56-36-11-5-4-9-31(29)36/h2-5,7-9,11-17,19,23,32-35H,6,10,18,20-22H2,1H3,(H2,43,52)(H,47,51)(H,48,54)(H,49,55)(H,50,53)(H4,44,45,46)/t32-,33-,34+,35+/m0/s1
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| InChIKey |
QOKVJCWRNJMDNT-NUXXNWGHSA-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