General Information of the Compound
| Compound ID |
CP0902182
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| Compound Name |
US9040663, 78
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| Structure |
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| Formula |
C49H69F2N17O10
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| Molecular Weight |
1094.196
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| Canonical SMILES |
CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CC(=O)NCCCC[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](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C49H69F2N17O10/c1-25(69)62-33(11-6-18-59-48(54)55)42(73)68-38-23-40(71)58-17-5-4-10-32(41(53)72)63-46(77)37(22-27-24-61-31-9-3-2-8-28(27)31)67-43(74)34(12-7-19-60-49(56)57)64-45(76)36(21-26-13-14-29(50)30(51)20-26)66-44(75)35(65-47(38)78)15-16-39(52)70/h2-3,8-9,13-14,20,24,32-38,61H,4-7,10-12,15-19,21-23H2,1H3,(H2,52,70)(H2,53,72)(H,58,71)(H,62,69)(H,63,77)(H,64,76)(H,65,78)(H,66,75)(H,67,74)(H,68,73)(H4,54,55,59)(H4,56,57,60)/t32-,33+,34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
VBLQHXVKCWZWRQ-VEEPYNQNSA-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