General Information of the Compound
| Compound ID |
CP0457774
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-2-naphthalen-2-ylsulfanylethylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
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| Synonyms |
CHEMBL227861
[D-Ncy(2-naphthyl)1]acyline
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| Structure |
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| Formula |
C79H100ClN15O14S
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| Molecular Weight |
1551.28
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](NC(C)=O)Sc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C79H100ClN15O14S/c1-45(2)37-62(70(101)88-61(18-11-12-35-83-46(3)4)79(109)95-36-14-19-68(95)76(107)84-47(5)69(81)100)89-71(102)63(39-52-22-29-58(30-23-52)85-48(6)97)90-72(103)64(40-53-24-31-59(32-25-53)86-49(7)98)92-75(106)67(44-96)94-74(105)66(41-54-15-13-34-82-43-54)91-73(104)65(38-51-20-27-57(80)28-21-51)93-77(108)78(87-50(8)99)110-60-33-26-55-16-9-10-17-56(55)42-60/h9-10,13,15-17,20-34,42-43,45-47,61-68,78,83,96H,11-12,14,18-19,35-41,44H2,1-8H3,(H2,81,100)(H,84,107)(H,85,97)(H,86,98)(H,87,99)(H,88,101)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H,93,108)(H,94,105)/t47-,61+,62+,63-,64+,65-,66-,67+,68+,78-/m1/s1
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| InChIKey |
JRWSZLDRIJBUBZ-GJCYDJOFSA-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: PT01836, Gonadotropin-releasing hormone receptor
Protein ID: PT01997, Gonadotropin-releasing hormone receptor
Clinical Information about the Compound