General Information of the Compound
| Compound ID |
CP0926758
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| Compound Name |
US9447148, 9.27
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| Structure |
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| Formula |
C52H72N16O10
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| Molecular Weight |
1081.25
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCNC(=O)CCC(=O)NCC[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/C52H72N16O10/c1-3-4-14-36(62-30(2)69)46(73)64-39-20-23-58-44(71)18-17-43(70)57-22-19-38(48(75)66-40(45(53)72)25-32-27-60-35-15-9-8-13-34(32)35)65-47(74)37(16-10-21-59-52(54)55)63-50(77)41(24-31-11-6-5-7-12-31)67-51(78)42(68-49(39)76)26-33-28-56-29-61-33/h5-9,11-13,15,27-29,36-42,60H,3-4,10,14,16-26H2,1-2H3,(H2,53,72)(H,56,61)(H,57,70)(H,58,71)(H,62,69)(H,63,77)(H,64,73)(H,65,74)(H,66,75)(H,67,78)(H,68,76)(H4,54,55,59)/t36-,37-,38-,39-,40-,41+,42-/m0/s1
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| InChIKey |
QYYSVWQCDYOKEJ-QLBSZNDGSA-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