General Information of the Compound
| Compound ID |
CP0904522
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| Compound Name |
US9447148, 9.3
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| Structure |
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| Formula |
C48H65N15O9
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| Molecular Weight |
996.144
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=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/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
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| InChIKey |
KPDWCDURFGPKLY-PDBPWWFNSA-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