General Information of the Compound
| Compound ID |
CP0453648
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| Compound Name |
Ac-c[Glu-His-D-Phe-N-alpha-guanidinylbutyl-Dab]-Trp-NH2
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| Structure |
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| Formula |
C42H55N13O7
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| Molecular Weight |
853.986
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| Canonical SMILES |
CC(=O)N[C@H]1CCC(=O)NCCC(N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)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/C42H55N13O7/c1-25(56)51-31-13-14-36(57)47-17-15-35(40(61)52-32(37(43)58)20-27-22-49-30-12-6-5-11-29(27)30)55(18-8-7-16-48-42(44)45)41(62)34(19-26-9-3-2-4-10-26)54-39(60)33(53-38(31)59)21-28-23-46-24-50-28/h2-6,9-12,22-24,31-35,49H,7-8,13-21H2,1H3,(H2,43,58)(H,46,50)(H,47,57)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H4,44,45,48)/t31-,32-,33-,34+,35?/m0/s1
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| InChIKey |
ZZZHHTWJWSPUNA-LTKISJOXSA-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