General Information of the Compound
| Compound ID |
CP0868315
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| Compound Name |
(6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-12-(3-(3-(3-aminopropylcarbamoyl)guanidino)propyl)-18-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-1-imino-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazatricosan-23-oic acid
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| Formula |
C55H79N19O12
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| Molecular Weight |
1198.358
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| Canonical SMILES |
N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C55H79N19O12/c56-22-6-26-66-55(86)74-54(62)65-25-5-11-40(69-50(84)42(28-32-14-18-35(76)19-15-32)72-47(81)38(9-3-23-63-52(58)59)68-44(77)20-21-45(78)79)49(83)73-43(29-33-30-67-37-8-2-1-7-36(33)37)51(85)70-39(10-4-24-64-53(60)61)48(82)71-41(46(57)80)27-31-12-16-34(75)17-13-31/h1-2,7-8,12-19,30,38-43,67,75-76H,3-6,9-11,20-29,56H2,(H2,57,80)(H,68,77)(H,69,84)(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,78,79)(H4,58,59,63)(H4,60,61,64)(H4,62,65,66,74,86)/t38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
YBRHKRVQGIMIIY-KHVQSSSXSA-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