General Information of the Compound
| Compound ID |
CP0904523
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| Compound Name |
US9447148, 9.26
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| Structure |
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| Formula |
C48H64N14O10
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| Molecular Weight |
997.128
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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(=O)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/C48H64N14O10/c1-3-4-14-33(56-27(2)63)41(65)58-35-17-18-40(64)54-25-39(46(70)61-38(47(71)72)21-29-23-53-32-15-9-8-13-31(29)32)62-42(66)34(16-10-19-52-48(49)50)57-44(68)36(20-28-11-6-5-7-12-28)59-45(69)37(60-43(35)67)22-30-24-51-26-55-30/h5-9,11-13,15,23-24,26,33-39,53H,3-4,10,14,16-22,25H2,1-2H3,(H,51,55)(H,54,64)(H,56,63)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,62,66)(H,71,72)(H4,49,50,52)/t33-,34-,35-,36+,37-,38-,39-/m0/s1
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| InChIKey |
XHJGHJGQNIFKTO-WNZMCKAXSA-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