General Information of the Compound
| Compound ID |
CP0408450
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1-benzothiophen-3-yl)propanoyl]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 |
C39H43IN8O5S2
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| Molecular Weight |
894.862
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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)N[C@@H](Cc1csc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C39H43IN8O5S2/c1-22(49)45-32(19-25-21-55-34-11-5-3-8-28(25)34)38(53)46-29(9-6-16-44-39(42)43)36(51)48-31(17-23-12-14-26(40)15-13-23)37(52)47-30(35(41)50)18-24-20-54-33-10-4-2-7-27(24)33/h2-5,7-8,10-15,20-21,29-32H,6,9,16-19H2,1H3,(H2,41,50)(H,45,49)(H,46,53)(H,47,52)(H,48,51)(H4,42,43,44)/t29-,30-,31+,32-/m0/s1
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| InChIKey |
VVHOGOJXZCVGIT-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