General Information of the Compound
| Compound ID |
CP0908210
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| Compound Name |
US9447148, 9.28
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| Structure |
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| Formula |
C50H68N16O10
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| Molecular Weight |
1053.196
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CNC(=O)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C50H68N16O10/c1-3-4-14-34(60-28(2)67)44(71)65-40-26-58-42(69)18-17-41(68)57-25-39(48(75)62-36(43(51)70)21-30-23-56-33-15-9-8-13-32(30)33)66-45(72)35(16-10-19-55-50(52)53)61-46(73)37(20-29-11-6-5-7-12-29)63-47(74)38(64-49(40)76)22-31-24-54-27-59-31/h5-9,11-13,15,23-24,27,34-40,56H,3-4,10,14,16-22,25-26H2,1-2H3,(H2,51,70)(H,54,59)(H,57,68)(H,58,69)(H,60,67)(H,61,73)(H,62,75)(H,63,74)(H,64,76)(H,65,71)(H,66,72)(H4,52,53,55)/t34-,35-,36-,37+,38-,39-,40-/m0/s1
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| InChIKey |
QXEWYZXRQRSHMR-ZLCORKTQSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor