General Information of the Compound
| Compound ID |
CP0922184
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| Compound Name |
(S)-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)-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 |
C59H79N17O12
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| Molecular Weight |
1218.388
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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@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C59H79N17O12/c1-32(2)25-44(53(83)68-42(15-10-22-66-58(63)64-4)52(82)69-43(50(62)80)29-37-31-67-41-14-9-8-13-39(37)41)73-59(88)76-75-56(86)46(27-34-11-6-5-7-12-34)72-57(87)49(33(3)77)74-55(85)47(30-48(61)79)71-54(84)45(28-36-20-23-65-24-21-36)70-51(81)40(60)26-35-16-18-38(78)19-17-35/h5-9,11-14,16-21,23-24,31-33,40,42-47,49,67,77-78H,10,15,22,25-30,60H2,1-4H3,(H2,61,79)(H2,62,80)(H,68,83)(H,69,82)(H,70,81)(H,71,84)(H,72,87)(H,74,85)(H,75,86)(H3,63,64,66)(H2,73,76,88)/t33-,40-,42+,43+,44+,45-,46+,47+,49+/m1/s1
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| InChIKey |
VCMVZXSKFKFAOO-ANLMXIBWSA-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