General Information of the Compound
| Compound ID |
CP0394119
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Glu-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C45H62N12O11
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| Molecular Weight |
947.064
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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](CCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C45H62N12O11/c1-3-4-11-31(50-25(2)58)40(63)55-35-22-37(59)48-17-8-7-13-30(39(46)62)52-41(64)33(20-27-19-26-10-5-6-12-29(26)51-27)56-44(67)36-14-9-18-57(36)45(68)32(15-16-38(60)61)53-42(65)34(54-43(35)66)21-28-23-47-24-49-28/h5-6,10,12,19,23-24,30-36,51H,3-4,7-9,11,13-18,20-22H2,1-2H3,(H2,46,62)(H,47,49)(H,48,59)(H,50,58)(H,52,64)(H,53,65)(H,54,66)(H,55,63)(H,56,67)(H,60,61)/t30-,31-,32+,33-,34-,35-,36-/m0/s1
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| InChIKey |
WHBPPOWTUUXTPO-UFBDBFPOSA-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