General Information of the Compound
| Compound ID |
CP0504640
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| Compound Name |
(2S)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
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| Structure |
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| Formula |
C58H79FN16O14
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| Molecular Weight |
1243.366
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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/C58H79FN16O14/c1-29(2)20-42(51(83)67-40(14-9-19-64-57(62)63-5)50(82)68-41(49(61)81)24-34-27-65-39-13-7-6-12-38(34)39)71-58(89)74-73-53(85)43(23-33-10-8-11-35(59)21-33)70-55(87)48(30(3)76)72-52(84)44(26-47(60)80)69-54(86)46-25-37(79)28-75(46)56(88)45(66-31(4)77)22-32-15-17-36(78)18-16-32/h6-8,10-13,15-18,21,27,29-30,37,40-46,48,65,76,78-79H,9,14,19-20,22-26,28H2,1-5H3,(H2,60,80)(H2,61,81)(H,66,77)(H,67,83)(H,68,82)(H,69,86)(H,70,87)(H,72,84)(H,73,85)(H3,62,63,64)(H2,71,74,89)/t30-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1
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| InChIKey |
YNDMRDKTWORCFO-BCGHIHGISA-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