General Information of the Compound
| Compound ID |
CP0425204
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Tyr-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C51H65N13O9
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| Molecular Weight |
1004.163
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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](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C51H65N13O9/c1-3-4-14-38(57-29(2)65)46(68)61-41-25-44(66)54-19-10-9-17-37(45(52)67)59-47(69)39(23-32-21-30-12-5-7-15-35(30)58-32)62-50(72)43-18-11-20-64(43)51(73)42(22-31-26-55-36-16-8-6-13-34(31)36)63-48(70)40(60-49(41)71)24-33-27-53-28-56-33/h5-8,12-13,15-16,21,26-28,37-43,55,58H,3-4,9-11,14,17-20,22-25H2,1-2H3,(H2,52,67)(H,53,56)(H,54,66)(H,57,65)(H,59,69)(H,60,71)(H,61,68)(H,62,72)(H,63,70)/t37-,38-,39-,40-,41-,42+,43-/m0/s1
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| InChIKey |
HMWUMBJXBBEAOE-OKXJKXJKSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor