General Information of the Compound
| Compound ID |
CP0434012
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-His-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C46H62N14O9
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| Molecular Weight |
955.091
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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](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H62N14O9/c1-3-4-11-33(53-26(2)61)41(64)57-36-21-39(62)50-15-8-7-13-32(40(47)63)55-42(65)34(18-28-17-27-10-5-6-12-31(27)54-28)58-45(68)38-14-9-16-60(38)46(69)37(20-30-23-49-25-52-30)59-43(66)35(56-44(36)67)19-29-22-48-24-51-29/h5-6,10,12,17,22-25,32-38,54H,3-4,7-9,11,13-16,18-21H2,1-2H3,(H2,47,63)(H,48,51)(H,49,52)(H,50,62)(H,53,61)(H,55,65)(H,56,67)(H,57,64)(H,58,68)(H,59,66)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
RPEWMIBIBXXDGC-IQSCWYJSSA-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