General Information of the Compound
| Compound ID |
CP0394150
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Phe(4-Cl)-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C49H63ClN12O9
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| Molecular Weight |
999.571
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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(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C49H63ClN12O9/c1-3-4-11-36(55-28(2)63)44(66)59-39-25-42(64)53-19-8-7-13-35(43(51)65)57-45(67)37(23-32-22-30-10-5-6-12-34(30)56-32)60-48(70)41-14-9-20-62(41)49(71)40(21-29-15-17-31(50)18-16-29)61-46(68)38(58-47(39)69)24-33-26-52-27-54-33/h5-6,10,12,15-18,22,26-27,35-41,56H,3-4,7-9,11,13-14,19-21,23-25H2,1-2H3,(H2,51,65)(H,52,54)(H,53,64)(H,55,63)(H,57,67)(H,58,69)(H,59,66)(H,60,70)(H,61,68)/t35-,36-,37-,38-,39-,40+,41-/m0/s1
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| InChIKey |
HROUSAHWAGUIEV-CQPWUTEUSA-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