General Information of the Compound
| Compound ID |
CP0858419
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| Compound Name |
(S)-N1-((8S,11S,17S,20S)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-17-benzyl-3-imino-11-isobutyl-21-methyl-10,13,16,19-tetraoxo-2,4,9,12,14,15,18-heptaazadocosan-20-yl)-2-((R)-2-((R)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-(pyridin-4-yl)propanamido)succinamide
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| Structure |
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| Formula |
C60H81N17O11
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| Molecular Weight |
1216.416
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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](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C60H81N17O11/c1-33(2)26-45(54(83)69-43(16-11-23-67-59(64)65-5)53(82)70-44(51(63)80)30-38-32-68-42-15-10-9-14-40(38)42)74-60(88)77-76-57(86)47(28-35-12-7-6-8-13-35)73-58(87)50(34(3)4)75-56(85)48(31-49(62)79)72-55(84)46(29-37-21-24-66-25-22-37)71-52(81)41(61)27-36-17-19-39(78)20-18-36/h6-10,12-15,17-22,24-25,32-34,41,43-48,50,68,78H,11,16,23,26-31,61H2,1-5H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,84)(H,73,87)(H,75,85)(H,76,86)(H3,64,65,67)(H2,74,77,88)/t41-,43+,44+,45+,46-,47+,48+,50+/m1/s1
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| InChIKey |
DZZYRRGVDUQOSP-UTXVBJHASA-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