General Information of the Compound
| Compound ID |
CP0431963
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-2-Thi-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C47H62N12O9S
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| Molecular Weight |
971.155
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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](Cc2cccs2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C47H62N12O9S/c1-3-4-13-34(52-27(2)60)42(63)56-37-24-40(61)50-17-8-7-15-33(41(48)62)54-43(64)35(21-29-20-28-11-5-6-14-32(28)53-29)57-46(67)39-16-9-18-59(39)47(68)38(23-31-12-10-19-69-31)58-44(65)36(55-45(37)66)22-30-25-49-26-51-30/h5-6,10-12,14,19-20,25-26,33-39,53H,3-4,7-9,13,15-18,21-24H2,1-2H3,(H2,48,62)(H,49,51)(H,50,61)(H,52,60)(H,54,64)(H,55,66)(H,56,63)(H,57,67)(H,58,65)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
OTHFWXHVFSKNEO-OFDRTADWSA-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