General Information of the Compound
| Compound ID |
CP0848658
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| Compound Name |
(S)-2-((R)-2-((S)-7-acetamido-6-oxo-7,8-dihydro-4H-[1,2,3]triazolo[1,5-a][1,4]diazepin-5(6H)-yl)-3-phenylpropanamido)-N-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-5-guanidinopentanamide
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| Structure |
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| Formula |
C34H42N12O5
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| Molecular Weight |
698.789
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| Canonical SMILES |
CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
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| InChI |
InChI=1S/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/m0/s1
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| InChIKey |
BVHVEJVRGYHQTC-XFTNXAEASA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor