General Information of the Compound
| Compound ID |
CP0879027
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| Compound Name |
US9040663, 54
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| Structure |
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| Formula |
C50H68F2N18O9
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| Molecular Weight |
1103.207
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| Canonical SMILES |
CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C50H68F2N18O9/c1-26(71)64-35(9-5-17-60-49(54)55)43(74)66-36-10-4-16-59-41(72)15-14-34(42(53)73)65-47(78)39(21-28-23-62-33-8-3-2-7-30(28)33)69-44(75)37(11-6-18-61-50(56)57)67-46(77)38(20-27-12-13-31(51)32(52)19-27)68-48(79)40(70-45(36)76)22-29-24-58-25-63-29/h2-3,7-8,12-13,19,23-25,34-40,62H,4-6,9-11,14-18,20-22H2,1H3,(H2,53,73)(H,58,63)(H,59,72)(H,64,71)(H,65,78)(H,66,74)(H,67,77)(H,68,79)(H,69,75)(H,70,76)(H4,54,55,60)(H4,56,57,61)/t34-,35+,36-,37-,38+,39-,40-/m0/s1
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| InChIKey |
VPWMVGOTLXHAFL-BTFCHKKZSA-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