General Information of the Compound
| Compound ID |
CP0868316
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| Compound Name |
(15S,18S,21S)-N-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-15-(3-guanidinopropyl)-18-(4-hydroxybenzyl)-2-imino-4,10,13,16,19-pentaoxo-1,3,5,9,14,17,20-heptaazacyclotetracosane-21-carboxamide
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| Formula |
C55H77N19O11
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| Molecular Weight |
1180.343
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C55H77N19O11/c56-46(79)41(27-31-12-16-34(75)17-13-31)71-48(81)39(10-4-23-64-53(59)60)70-51(84)43(29-33-30-67-37-8-2-1-7-36(33)37)73-49(82)40-11-5-24-65-54(61)74-55(85)66-26-6-25-62-44(77)20-21-45(78)68-38(9-3-22-63-52(57)58)47(80)72-42(50(83)69-40)28-32-14-18-35(76)19-15-32/h1-2,7-8,12-19,30,38-43,67,75-76H,3-6,9-11,20-29H2,(H2,56,79)(H,62,77)(H,68,78)(H,69,83)(H,70,84)(H,71,81)(H,72,80)(H,73,82)(H4,57,58,63)(H4,59,60,64)(H4,61,65,66,74,85)/t38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
GAVPOEVMKIHXBX-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: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5