General Information of the Compound
| Compound ID |
CP0887423
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| Compound Name |
(S)-2-((6S,9R,12S)-12-((1H-indol-3-yl)methyl)-1-amino-1-imino-9-(4-iodobenzyl)-8,11,14-trioxo-2,7,10,13-tetraazapentadecanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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| Structure |
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| Formula |
C38H44IN9O5
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| Molecular Weight |
833.732
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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)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C38H44IN9O5/c1-22(49)45-32(18-26-20-44-29-10-5-4-9-28(26)29)36(52)47-31(17-23-12-14-27(39)15-13-23)35(51)46-30(11-6-16-43-38(41)42)37(53)48-21-25-8-3-2-7-24(25)19-33(48)34(40)50/h2-5,7-10,12-15,20,30-33,44H,6,11,16-19,21H2,1H3,(H2,40,50)(H,45,49)(H,46,51)(H,47,52)(H4,41,42,43)/t30-,31+,32-,33-/m0/s1
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| InChIKey |
ODRDYFFVSXKBHT-YGXYGYJOSA-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