General Information of the Compound
| Compound ID |
CP0394111
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Phe(No2)-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C49H63N13O11
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| Molecular Weight |
1010.123
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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(cc2)[N+]([O-])=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C49H63N13O11/c1-3-4-11-36(54-28(2)63)44(66)58-39-25-42(64)52-19-8-7-13-35(43(50)65)56-45(67)37(23-31-22-30-10-5-6-12-34(30)55-31)59-48(70)41-14-9-20-61(41)49(71)40(21-29-15-17-33(18-16-29)62(72)73)60-46(68)38(57-47(39)69)24-32-26-51-27-53-32/h5-6,10,12,15-18,22,26-27,35-41,55H,3-4,7-9,11,13-14,19-21,23-25H2,1-2H3,(H2,50,65)(H,51,53)(H,52,64)(H,54,63)(H,56,67)(H,57,69)(H,58,66)(H,59,70)(H,60,68)/t35-,36-,37-,38-,39-,40+,41-/m0/s1
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| InChIKey |
QJJOXXVAGXAPNM-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor