General Information of the Compound
| Compound ID |
CP0881214
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| Compound Name |
(S)-2-((R)-2-((S)-2-acetamido-3-(1H-indol-3-yl)propanamido)-3-(4-iodophenyl)propanamido)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-5-guanidinopentanamide
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| Structure |
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| Formula |
C37H44IN9O5
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| Molecular Weight |
821.721
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C37H44IN9O5/c1-22(48)44-32(20-25-21-43-28-11-6-5-10-27(25)28)36(52)47-31(19-24-13-15-26(38)16-14-24)35(51)45-29(12-7-17-42-37(40)41)34(50)46-30(33(39)49)18-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,29-32,43H,7,12,17-20H2,1H3,(H2,39,49)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,40,41,42)/t29-,30-,31+,32-/m0/s1
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| InChIKey |
YUXLKQIRJKNUJL-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor