General Information of the Compound
| Compound ID |
CP0433731
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-L-Tyr(Me)-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C50H66N12O10
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| Molecular Weight |
995.152
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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](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C50H66N12O10/c1-4-5-12-37(55-29(2)63)45(67)58-39-26-43(65)53-20-9-8-14-36(44(51)66)57-46(68)38(24-32-23-31-11-6-7-13-35(31)56-32)59-48(70)41-15-10-21-62(41)50(72)42(22-30-16-18-34(64)19-17-30)61(3)49(71)40(60-47(39)69)25-33-27-52-28-54-33/h6-7,11,13,16-19,23,27-28,36-42,56,64H,4-5,8-10,12,14-15,20-22,24-26H2,1-3H3,(H2,51,66)(H,52,54)(H,53,65)(H,55,63)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
QLYJDJQUJRZDBS-FVMQRRFMSA-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