General Information of the Compound
| Compound ID |
CP0377844
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| Compound Name |
Ac-Nle-c[Asp-His-DNal(2')-cis-4-guanidinyl-Pro-Trp-Lys]-NH2
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| Structure |
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| Formula |
C54H69N15O9
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| Molecular Weight |
1072.242
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)N=C(N)N)C(N)=O
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| InChI |
InChI=1S/C54H69N15O9/c1-3-4-14-40(62-30(2)70)48(73)66-43-25-46(71)59-19-10-9-16-39(47(55)72)64-49(74)41(22-34-26-60-38-15-8-7-13-37(34)38)67-52(77)45-24-36(63-54(56)57)28-69(45)53(78)44(21-31-17-18-32-11-5-6-12-33(32)20-31)68-50(75)42(65-51(43)76)23-35-27-58-29-61-35/h5-8,11-13,15,17-18,20,26-27,29,36,39-45,60H,3-4,9-10,14,16,19,21-25,28H2,1-2H3,(H2,55,72)(H,58,61)(H,59,71)(H,62,70)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,68,75)(H4,56,57,63)/t36-,39+,40+,41+,42+,43+,44-,45+/m1/s1
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| InChIKey |
AODONYDDQNDROG-KJOXKCFISA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor