General Information of the Compound
| Compound ID |
CP0476115
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1-benzothiophen-3-yl)propanoyl]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 |
C38H43IN8O5S
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| Molecular Weight |
850.784
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1csc2ccccc12)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/C38H43IN8O5S/c1-22(48)44-30(18-26-21-53-33-11-5-4-9-28(26)33)36(51)45-29(10-6-16-43-38(41)42)35(50)46-31(17-23-12-14-27(39)15-13-23)37(52)47-20-25-8-3-2-7-24(25)19-32(47)34(40)49/h2-5,7-9,11-15,21,29-32H,6,10,16-20H2,1H3,(H2,40,49)(H,44,48)(H,45,51)(H,46,50)(H4,41,42,43)/t29-,30-,31+,32-/m0/s1
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| InChIKey |
MNJLKDBAVMOOKB-IHZBLBIESA-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