General Information of the Compound
| Compound ID |
CP0380555
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| Compound Name |
(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]piperidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
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| Structure |
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| Formula |
C59H82N16O13
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| Molecular Weight |
1223.404
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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]1CCCCN1C(=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/C59H82N16O13/c1-32(2)26-43(52(82)67-41(18-13-24-64-58(62)63-5)51(81)68-42(50(61)80)29-37-31-65-40-17-10-9-16-39(37)40)71-59(88)74-73-54(84)44(27-35-14-7-6-8-15-35)70-56(86)49(33(3)76)72-53(83)45(30-48(60)79)69-55(85)47-19-11-12-25-75(47)57(87)46(66-34(4)77)28-36-20-22-38(78)23-21-36/h6-10,14-17,20-23,31-33,41-47,49,65,76,78H,11-13,18-19,24-30H2,1-5H3,(H2,60,79)(H2,61,80)(H,66,77)(H,67,82)(H,68,81)(H,69,85)(H,70,86)(H,72,83)(H,73,84)(H3,62,63,64)(H2,71,74,88)/t33-,41+,42+,43+,44+,45+,46-,47+,49+/m1/s1
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| InChIKey |
KJWLKJOZYHCFNA-JMXLRESJSA-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