General Information of the Compound
| Compound ID |
CP0422316
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| Compound Name |
Ac-c[Glu-His-D-Nal(2)'-N-alpha-guanidinylbutyl-Orn]-Trp-NH2
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| Structure |
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| Formula |
C47H59N13O7
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| Molecular Weight |
918.073
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| Canonical SMILES |
CC(=O)N[C@H]1CCC(=O)NCCC[C@H](N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C47H59N13O7/c1-28(61)56-36-16-17-41(62)52-19-8-13-40(45(66)57-37(42(48)63)23-32-25-54-35-12-5-4-11-34(32)35)60(20-7-6-18-53-47(49)50)46(67)39(22-29-14-15-30-9-2-3-10-31(30)21-29)59-44(65)38(58-43(36)64)24-33-26-51-27-55-33/h2-5,9-12,14-15,21,25-27,36-40,54H,6-8,13,16-20,22-24H2,1H3,(H2,48,63)(H,51,55)(H,52,62)(H,56,61)(H,57,66)(H,58,64)(H,59,65)(H4,49,50,53)/t36-,37-,38-,39+,40-/m0/s1
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| InChIKey |
AULGFKPDQPFEDA-SCVWNAOWSA-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: PT00911, Melanocyte-stimulating hormone receptor