General Information of the Compound
| Compound ID |
CP0848307
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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-10,13,16,19-tetraoxo-20-phenyl-2,4,9,12,14,15,18-heptaazaicosan-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 |
C63H79N17O11
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| Molecular Weight |
1250.433
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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)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C63H79N17O11/c1-36(2)29-48(57(86)72-46(19-12-26-70-62(67)68-3)56(85)73-47(54(66)83)33-41-35-71-45-18-11-10-17-43(41)45)77-63(91)80-79-60(89)50(31-37-13-6-4-7-14-37)76-61(90)53(40-15-8-5-9-16-40)78-59(88)51(34-52(65)82)75-58(87)49(32-39-24-27-69-28-25-39)74-55(84)44(64)30-38-20-22-42(81)23-21-38/h4-11,13-18,20-25,27-28,35-36,44,46-51,53,71,81H,12,19,26,29-34,64H2,1-3H3,(H2,65,82)(H2,66,83)(H,72,86)(H,73,85)(H,74,84)(H,75,87)(H,76,90)(H,78,88)(H,79,89)(H3,67,68,70)(H2,77,80,91)/t44-,46+,47+,48+,49-,50+,51+,53+/m1/s1
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| InChIKey |
QMCDNJYXERIWBT-MAFOVJSISA-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