General Information of the Compound
| Compound ID |
CP0439622
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| Compound Name |
Ac-c[Glu-His-D-Phe-N-alpha-guanidinylbutyl-Orn]-Trp-NH2
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| Structure |
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| Formula |
C43H57N13O7
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| Molecular Weight |
868.013
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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](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/C43H57N13O7/c1-26(57)52-32-15-16-37(58)48-18-9-14-36(41(62)53-33(38(44)59)21-28-23-50-31-13-6-5-12-30(28)31)56(19-8-7-17-49-43(45)46)42(63)35(20-27-10-3-2-4-11-27)55-40(61)34(54-39(32)60)22-29-24-47-25-51-29/h2-6,10-13,23-25,32-36,50H,7-9,14-22H2,1H3,(H2,44,59)(H,47,51)(H,48,58)(H,52,57)(H,53,62)(H,54,60)(H,55,61)(H4,45,46,49)/t32-,33-,34-,35+,36-/m0/s1
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| InChIKey |
DKHPVUADMFUYGQ-XLIVJYPCSA-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