General Information of the Compound
| Compound ID |
CP0418613
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| Compound Name |
(15S,18S,21S,24S,27S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-15,21-bis[3-(diaminomethylideneamino)propyl]-18-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-4,10,13,16,19,22,25-heptaoxo-1,3,5,9,14,17,20,23,26-nonazacyclotriacontene-27-carboxamide
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| Formula |
C50H78N18O11
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| Molecular Weight |
1107.289
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C50H78N18O11/c1-28(2)25-37-45(77)63-34(43(75)65-36(41(51)73)26-29-10-14-31(69)15-11-29)9-5-22-60-49(56)68-50(79)61-24-6-23-57-39(71)18-19-40(72)62-33(7-3-20-58-47(52)53)42(74)67-38(27-30-12-16-32(70)17-13-30)46(78)64-35(44(76)66-37)8-4-21-59-48(54)55/h10-17,28,33-38,69-70H,3-9,18-27H2,1-2H3,(H2,51,73)(H,57,71)(H,62,72)(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,74)(H4,52,53,58)(H4,54,55,59)(H4,56,60,61,68,79)/t33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
IAIZTRAAUSPLQL-JPRYDEJLSA-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: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay