General Information of the Compound
| Compound ID |
CP0101637
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| Compound Name |
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
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| Structure |
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| Formula |
C39H45N11O5
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| Molecular Weight |
747.861
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C39H45N11O5/c40-34(51)31(19-26-21-45-29-15-8-7-14-28(26)29)48-36(53)30(16-9-17-44-39(41)42)47-37(54)32(18-24-10-3-1-4-11-24)50-38(55)33(20-27-22-43-23-46-27)49-35(52)25-12-5-2-6-13-25/h1-8,10-15,21-23,30-33,45H,9,16-20H2,(H2,40,51)(H,43,46)(H,47,54)(H,48,53)(H,49,52)(H,50,55)(H4,41,42,44)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
PJDCKQFLLOIVHJ-YRCZKMHPSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor