General Information of the Compound
| Compound ID |
CP0418600
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| Compound Name |
(9S,12S,15S)-4-amino-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-[(4-hydroxyphenyl)methyl]-2,11,14,17,20-pentaoxo-1,3,5,10,13,16,21-heptazacyclopentacos-4-ene-9-carboxamide
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| Formula |
C51H80N16O11
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| Molecular Weight |
1093.302
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C51H80N16O11/c1-30(2)27-39(47(76)62-36(10-7-25-58-49(54)55)45(74)64-38(43(53)72)28-31-12-16-33(68)17-13-31)65-46(75)37-11-8-26-59-50(56)67-51(78)60-24-6-5-23-57-41(70)20-21-42(71)61-35(9-3-4-22-52)44(73)66-40(48(77)63-37)29-32-14-18-34(69)19-15-32/h12-19,30,35-40,68-69H,3-11,20-29,52H2,1-2H3,(H2,53,72)(H,57,70)(H,61,71)(H,62,76)(H,63,77)(H,64,74)(H,65,75)(H,66,73)(H4,54,55,58)(H4,56,59,60,67,78)/t35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
SNNXLQDLWSXFSU-UNHORJANSA-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: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4