General Information of the Compound
| Compound ID |
CP0465167
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| Compound Name |
(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]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 |
C55H76N16O13
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| Molecular Weight |
1169.312
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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)CNC(=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/C55H76N16O13/c1-29(2)22-40(50(80)65-38(16-11-21-60-54(58)59-5)49(79)66-39(47(57)77)25-34-27-61-37-15-10-9-14-36(34)37)68-55(84)71-70-52(82)42(23-32-12-7-6-8-13-32)67-53(83)46(30(3)72)69-51(81)43(26-44(56)75)64-45(76)28-62-48(78)41(63-31(4)73)24-33-17-19-35(74)20-18-33/h6-10,12-15,17-20,27,29-30,38-43,46,61,72,74H,11,16,21-26,28H2,1-5H3,(H2,56,75)(H2,57,77)(H,62,78)(H,63,73)(H,64,76)(H,65,80)(H,66,79)(H,67,83)(H,69,81)(H,70,82)(H3,58,59,60)(H2,68,71,84)/t30-,38+,39+,40+,41-,42+,43+,46+/m1/s1
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| InChIKey |
YKNXJAQUXMTJGB-INAOFNLRSA-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