General Information of the Compound
| Compound ID |
CP0387782
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| Compound Name |
Ac-Nle-c[Asp-cis-4-guanidinyl-Pro-DNal(2')-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C54H74N16O9
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| Molecular Weight |
1091.289
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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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](CN2C1=O)N=C(N)N)C(N)=O
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| InChI |
InChI=1S/C54H74N16O9/c1-3-4-15-39(63-30(2)71)47(74)69-43-27-45(72)60-21-10-9-17-38(46(55)73)65-50(77)42(25-34-28-62-37-16-8-7-14-36(34)37)67-48(75)40(18-11-22-61-53(56)57)66-49(76)41(24-31-19-20-32-12-5-6-13-33(32)23-31)68-51(78)44-26-35(64-54(58)59)29-70(44)52(43)79/h5-8,12-14,16,19-20,23,28,35,38-44,62H,3-4,9-11,15,17-18,21-22,24-27,29H2,1-2H3,(H2,55,73)(H,60,72)(H,63,71)(H,65,77)(H,66,76)(H,67,75)(H,68,78)(H,69,74)(H4,56,57,61)(H4,58,59,64)/t35-,38-,39-,40-,41+,42-,43-,44-/m0/s1
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| InChIKey |
REMHNXQVRVXAGT-UEXUGAHTSA-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