General Information of the Compound
| Compound ID |
CP0922192
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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-21,21-dimethyl-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 |
C61H83N17O11
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| Molecular Weight |
1230.443
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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)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C61H83N17O11/c1-34(2)27-45(54(84)70-43(17-12-24-68-59(65)66-6)53(83)71-44(51(64)81)31-38-33-69-42-16-11-10-15-40(38)42)75-60(89)78-77-57(87)47(29-35-13-8-7-9-14-35)74-58(88)50(61(3,4)5)76-56(86)48(32-49(63)80)73-55(85)46(30-37-22-25-67-26-23-37)72-52(82)41(62)28-36-18-20-39(79)21-19-36/h7-11,13-16,18-23,25-26,33-34,41,43-48,50,69,79H,12,17,24,27-32,62H2,1-6H3,(H2,63,80)(H2,64,81)(H,70,84)(H,71,83)(H,72,82)(H,73,85)(H,74,88)(H,76,86)(H,77,87)(H3,65,66,68)(H2,75,78,89)/t41-,43+,44+,45+,46-,47+,48+,50-/m1/s1
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| InChIKey |
UOIWXMBTAQUPLD-OXVFKXJTSA-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