General Information of the Compound
| Compound ID |
CP0472758
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]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 |
C56H78N16O13
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| Molecular Weight |
1183.339
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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](C)NC(=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/C56H78N16O13/c1-29(2)23-41(51(81)65-39(17-12-22-61-55(59)60-6)49(79)66-40(47(58)77)26-35-28-62-38-16-11-10-15-37(35)38)69-56(85)72-71-53(83)43(24-33-13-8-7-9-14-33)68-54(84)46(31(4)73)70-52(82)44(27-45(57)76)67-48(78)30(3)63-50(80)42(64-32(5)74)25-34-18-20-36(75)21-19-34/h7-11,13-16,18-21,28-31,39-44,46,62,73,75H,12,17,22-27H2,1-6H3,(H2,57,76)(H2,58,77)(H,63,80)(H,64,74)(H,65,81)(H,66,79)(H,67,78)(H,68,84)(H,70,82)(H,71,83)(H3,59,60,61)(H2,69,72,85)/t30-,31-,39+,40+,41+,42-,43+,44+,46+/m1/s1
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| InChIKey |
JXBWAELETYVLOH-HEWILHAVSA-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