General Information of the Compound
| Compound ID |
CP0925994
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| Compound Name |
Cyclo (5-8) [Ac-D Nal, Cpa, D Pal, Asp, D Glu, D Arg, Leu, D Orn, Pro, D Ala]GnRH
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| Structure |
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| Formula |
C66H87ClN16O14
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| Molecular Weight |
1363.973
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1CCC(=O)NCCC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
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| InChI |
InChI=1S/C66H87ClN16O14/c1-36(2)29-48-59(91)78-47(65(97)83-28-10-16-53(83)64(96)74-37(3)56(68)88)15-9-26-72-54(85)24-23-46(58(90)76-45(57(89)79-48)14-8-27-73-66(69)70)77-63(95)52(34-55(86)87)82-62(94)51(33-41-11-7-25-71-35-41)81-61(93)50(31-39-18-21-44(67)22-19-39)80-60(92)49(75-38(4)84)32-40-17-20-42-12-5-6-13-43(42)30-40/h5-7,11-13,17-22,25,30,35-37,45-53H,8-10,14-16,23-24,26-29,31-34H2,1-4H3,(H2,68,88)(H,72,85)(H,74,96)(H,75,84)(H,76,90)(H,77,95)(H,78,91)(H,79,89)(H,80,92)(H,81,93)(H,82,94)(H,86,87)(H4,69,70,73)/t37-,45-,46+,47-,48+,49-,50+,51-,52-,53+/m1/s1
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| InChIKey |
CEXIGGCWWOVORJ-KZNSGFSMSA-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