General Information of the Compound
| Compound ID |
CP0855016
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-4-Thz-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C44H60N12O9S
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| Molecular Weight |
933.106
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2SCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C44H60N12O9S/c1-3-4-11-31(50-25(2)57)38(60)52-33-21-36(58)47-15-8-7-13-30(37(45)59)51-39(61)32(19-26-22-48-29-12-6-5-10-28(26)29)53-41(63)35-14-9-16-55(35)43(65)44-56(17-18-66-44)42(64)34(54-40(33)62)20-27-23-46-24-49-27/h5-6,10,12,22-24,30-35,44,48H,3-4,7-9,11,13-21H2,1-2H3,(H2,45,59)(H,46,49)(H,47,58)(H,50,57)(H,51,61)(H,52,60)(H,53,63)(H,54,62)/t30-,31-,32-,33-,34-,35-,44+/m0/s1
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| InChIKey |
FKMCOZWXYUHFMO-BAAZWYGWSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor