General Information of the Compound
| Compound ID |
CP0902753
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| Compound Name |
(9S,12S,15S)-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)-12-(4-hydroxybenzyl)-4-imino-2,11,14,17,20-pentaoxo-1,3,5,10,13,16,21-heptaazacyclopentacosane-9-carboxamide
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| Formula |
C56H79N19O11
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| Molecular Weight |
1194.37
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCCNC(=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/C56H79N19O11/c57-47(80)42(28-32-13-17-35(76)18-14-32)72-49(82)40(11-6-26-65-54(60)61)71-52(85)44(30-34-31-68-38-9-2-1-8-37(34)38)74-50(83)41-12-7-27-66-55(62)75-56(86)67-24-4-3-23-63-45(78)21-22-46(79)69-39(10-5-25-64-53(58)59)48(81)73-43(51(84)70-41)29-33-15-19-36(77)20-16-33/h1-2,8-9,13-20,31,39-44,68,76-77H,3-7,10-12,21-30H2,(H2,57,80)(H,63,78)(H,69,79)(H,70,84)(H,71,85)(H,72,82)(H,73,81)(H,74,83)(H4,58,59,64)(H4,60,61,65)(H4,62,66,67,75,86)/t39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
WBAUBHSESZYDCK-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: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5