General Information of the Compound
| Compound ID |
CP0868314
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| Compound Name |
(13R,16R,19R)-1-amino-13-((R)-1-((R)-1-((R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-19-(3-guanidinopropyl)-16-(4-hydroxybenzyl)-8-imino-6,15,18,21-tetraoxo-5,7,9,14,17,20-hexaazatetracosan-24-oic acid
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| Formula |
C56H81N19O12
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| Molecular Weight |
1212.385
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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)NCCCCN)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/C56H81N19O12/c57-23-3-4-24-67-56(87)75-55(63)66-27-7-12-41(70-51(85)43(29-33-15-19-36(77)20-16-33)73-48(82)39(10-5-25-64-53(59)60)69-45(78)21-22-46(79)80)50(84)74-44(30-34-31-68-38-9-2-1-8-37(34)38)52(86)71-40(11-6-26-65-54(61)62)49(83)72-42(47(58)81)28-32-13-17-35(76)18-14-32/h1-2,8-9,13-20,31,39-44,68,76-77H,3-7,10-12,21-30,57H2,(H2,58,81)(H,69,78)(H,70,85)(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,79,80)(H4,59,60,64)(H4,61,62,65)(H4,63,66,67,75,87)/t39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
XLJZDUXVKFPZDJ-WGXSSYHUSA-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
Protein ID: PT01795, Neuropeptide Y receptor type 5