General Information of the Compound
| Compound ID |
CP0874285
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| Compound Name |
US9040663, 48
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| Structure |
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| Formula |
C54H72ClN17O10
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| Molecular Weight |
1154.732
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](Cc2cccc(C(N)=O)c2)NC1=O
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| InChI |
InChI=1S/C54H72ClN17O10/c1-29(73)66-38(17-8-22-63-53(58)59)47(77)69-40-19-20-44(74)62-21-7-16-37(46(57)76)67-51(81)43(27-33-28-65-36-15-5-3-13-34(33)36)71-48(78)39(18-9-23-64-54(60)61)68-52(82)42(26-31-11-2-4-14-35(31)55)72-50(80)41(70-49(40)79)25-30-10-6-12-32(24-30)45(56)75/h2-6,10-15,24,28,37-43,65H,7-9,16-23,25-27H2,1H3,(H2,56,75)(H2,57,76)(H,62,74)(H,66,73)(H,67,81)(H,68,82)(H,69,77)(H,70,79)(H,71,78)(H,72,80)(H4,58,59,63)(H4,60,61,64)/t37-,38-,39-,40-,41-,42+,43-/m0/s1
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| InChIKey |
ISVIJWUBKQJSNC-OKXJKXJKSA-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