General Information of the Compound
| Compound ID |
CP0918982
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Arg), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C71H96ClN21O14
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| Molecular Weight |
1503.135
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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)[C@H](CCCN=C(N)N)NC(=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/C71H96ClN21O14/c1-38(2)30-50-63(101)87-49-24-28-79-60(98)46(13-7-26-80-70(74)75)84-57(95)23-22-48(62(100)85-47(61(99)88-50)14-8-27-81-71(76)77)86-67(105)54(35-58(96)82-37-55(59(73)97)92-68(106)56-15-9-29-93(56)69(49)107)91-66(104)53(34-42-10-6-25-78-36-42)90-65(103)52(32-40-17-20-45(72)21-18-40)89-64(102)51(83-39(3)94)33-41-16-19-43-11-4-5-12-44(43)31-41/h4-6,10-12,16-21,25,31,36,38,46-56H,7-9,13-15,22-24,26-30,32-35,37H2,1-3H3,(H2,73,97)(H,79,98)(H,82,96)(H,83,94)(H,84,95)(H,85,100)(H,86,105)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H4,74,75,80)(H4,76,77,81)/t46-,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-/m0/s1
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| InChIKey |
ZHRVYOGOUCUFDM-HOGJBVQCSA-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