General Information of the Compound
| Compound ID |
CP0394113
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Bth-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C53H68N12O9S
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| Molecular Weight |
1049.269
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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](Cc2cc3ccccc3s2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C53H68N12O9S/c1-4-6-16-39(58-31(3)66)48(69)61-41-28-46(67)56-21-12-11-18-38(47(54)68)60-49(70)40(25-34-23-32-14-7-9-17-37(32)59-34)62-51(72)43-19-13-22-65(43)53(74)44(27-36-24-33-15-8-10-20-45(33)75-36)64(5-2)52(73)42(63-50(41)71)26-35-29-55-30-57-35/h7-10,14-15,17,20,23-24,29-30,38-44,59H,4-6,11-13,16,18-19,21-22,25-28H2,1-3H3,(H2,54,68)(H,55,57)(H,56,67)(H,58,66)(H,60,70)(H,61,69)(H,62,72)(H,63,71)/t38-,39-,40-,41-,42-,43-,44+/m0/s1
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| InChIKey |
UFXCUJHBSHRVLN-KDCMLNRRSA-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