General Information of the Compound
| Compound ID |
CP0484478
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| Compound Name |
(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]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 |
C60H78N16O13
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| Molecular Weight |
1231.383
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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)c1ccccc1NC(=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/C60H78N16O13/c1-32(2)26-45(54(84)69-43(20-13-25-65-59(63)64-5)53(83)70-44(51(62)81)29-37-31-66-41-18-11-9-16-39(37)41)73-60(89)76-75-57(87)47(27-35-14-7-6-8-15-35)72-58(88)50(33(3)77)74-56(86)48(30-49(61)80)71-52(82)40-17-10-12-19-42(40)68-55(85)46(67-34(4)78)28-36-21-23-38(79)24-22-36/h6-12,14-19,21-24,31-33,43-48,50,66,77,79H,13,20,25-30H2,1-5H3,(H2,61,80)(H2,62,81)(H,67,78)(H,68,85)(H,69,84)(H,70,83)(H,71,82)(H,72,88)(H,74,86)(H,75,87)(H3,63,64,65)(H2,73,76,89)/t33-,43+,44+,45+,46-,47+,48+,50+/m1/s1
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| InChIKey |
LNIKCJTWMKURPI-CGEFZVLASA-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