General Information of the Compound
| Compound ID |
CP0889413
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| Compound Name |
Gonadotropin Releasing Hormone analogue
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| Structure |
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| Formula |
C71H91N17O13
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| Molecular Weight |
1390.615
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@@H](Cc2cccnc2)NC1=O
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| InChI |
InChI=1S/C71H91N17O13/c1-40(2)31-52-64(95)82-51-18-8-9-28-76-59(90)26-25-50(81-65(96)53(79-41(3)89)34-42-21-23-45-14-4-6-16-47(45)32-42)63(94)85-55(36-44-13-10-27-75-38-44)67(98)86-56(37-60(91)78-39-57(61(72)92)87-69(100)58-20-12-30-88(58)70(51)101)68(99)80-49(19-11-29-77-71(73)74)62(93)84-54(66(97)83-52)35-43-22-24-46-15-5-7-17-48(46)33-43/h4-7,10,13-17,21-24,27,32-33,38,40,49-58H,8-9,11-12,18-20,25-26,28-31,34-37,39H2,1-3H3,(H2,72,92)(H,76,90)(H,78,91)(H,79,89)(H,80,99)(H,81,96)(H,82,95)(H,83,97)(H,84,93)(H,85,94)(H,86,98)(H,87,100)(H4,73,74,77)/t49-,50+,51+,52-,53+,54-,55+,56+,57+,58-/m0/s1
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| InChIKey |
LWEIUZZPTVICKZ-LGWWYJPASA-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