General Information of the Compound
| Compound ID |
CP0885783
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Nal), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C69H91ClN18O14
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| Molecular Weight |
1432.052
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| Canonical SMILES |
CC[C@H]1NC(=O)CC[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC2=O
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| InChI |
InChI=1S/C69H91ClN18O14/c1-5-45-59(93)75-27-24-48-68(102)88-28-10-15-55(88)67(101)87-54(58(71)92)36-77-57(91)34-53(66(100)81-47(22-23-56(90)79-45)61(95)80-46(14-9-26-76-69(72)73)60(94)83-49(29-37(2)3)62(96)82-48)86-65(99)52(33-41-11-8-25-74-35-41)85-64(98)51(31-39-17-20-44(70)21-18-39)84-63(97)50(78-38(4)89)32-40-16-19-42-12-6-7-13-43(42)30-40/h6-8,11-13,16-21,25,30,35,37,45-55H,5,9-10,14-15,22-24,26-29,31-34,36H2,1-4H3,(H2,71,92)(H,75,93)(H,77,91)(H,78,89)(H,79,90)(H,80,95)(H,81,100)(H,82,96)(H,83,94)(H,84,97)(H,85,98)(H,86,99)(H,87,101)(H4,72,73,76)/t45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+/m1/s1
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| InChIKey |
WMASAPAFEPHJSZ-PLXHDKCBSA-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