General Information of the Compound
| Compound ID |
CP0918426
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Sar), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C68H89ClN18O14
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| Molecular Weight |
1418.025
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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]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)CN(C)C(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C68H89ClN18O14/c1-37(2)28-48-61(95)80-47-23-26-74-56(90)36-86(4)57(91)22-21-46(60(94)78-45(59(93)81-48)13-8-25-75-68(71)72)79-65(99)52(33-55(89)76-35-53(58(70)92)85-66(100)54-14-9-27-87(54)67(47)101)84-64(98)51(32-41-10-7-24-73-34-41)83-63(97)50(30-39-16-19-44(69)20-17-39)82-62(96)49(77-38(3)88)31-40-15-18-42-11-5-6-12-43(42)29-40/h5-7,10-12,15-20,24,29,34,37,45-54H,8-9,13-14,21-23,25-28,30-33,35-36H2,1-4H3,(H2,70,92)(H,74,90)(H,76,89)(H,77,88)(H,78,94)(H,79,99)(H,80,95)(H,81,93)(H,82,96)(H,83,97)(H,84,98)(H,85,100)(H4,71,72,75)/t45-,46+,47+,48+,49-,50-,51-,52+,53+,54+/m1/s1
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| InChIKey |
MABIXACWOKIJGA-ODRUCBPMSA-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