General Information of the Compound
| Compound ID |
CP0913533
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| Compound Name |
(S)-2-((R)-2-((R)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-(pyridin-4-yl)propanamido)-N1-((8S,11S,17S,20S,21R)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-17-benzyl-21-hydroxy-3-imino-11-isobutyl-10,13,16,19-tetraoxo-2,4,9,12,14,15,18-heptaazadocosan-20-yl)succinamide
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| Structure |
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| Formula |
C61H81N17O13
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| Molecular Weight |
1260.425
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C61H81N17O13/c1-33(2)26-45(54(85)70-43(16-11-23-67-60(64)65-5)53(84)71-44(52(63)83)30-39-32-68-42-15-10-9-14-41(39)42)75-61(91)78-77-58(89)48(27-36-12-7-6-8-13-36)74-59(90)51(34(3)79)76-57(88)49(31-50(62)82)73-56(87)47(29-38-21-24-66-25-22-38)72-55(86)46(69-35(4)80)28-37-17-19-40(81)20-18-37/h6-10,12-15,17-22,24-25,32-34,43-49,51,68,79,81H,11,16,23,26-31H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,64,65,67)(H2,75,78,91)/t34-,43+,44+,45+,46-,47-,48+,49+,51+/m1/s1
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| InChIKey |
OQYKQZMXBNQVCH-UUVQMPJPSA-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: PT02017, KiSS-1 receptor
Protein ID: PT03721, KiSS-1 receptor