General Information of the Compound
| Compound ID |
CP0849862
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| Compound Name |
Gonadotropin Releasing Hormone analogue
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| Structure |
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| Formula |
C69H88ClN17O13
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| Molecular Weight |
1399.022
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| Canonical SMILES |
CC(=O)N[C@@H]1CCC(=O)NCCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
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| InChI |
InChI=1S/C69H88ClN17O13/c1-37(2)29-50-62(94)80-49(16-9-27-75-69(72)73)68(100)87-28-10-17-56(87)67(99)86-55(59(71)91)36-77-58(90)34-54-66(98)79-47(60(92)83-52(64(96)81-50)32-40-18-21-41-11-4-5-12-42(41)30-40)15-8-26-74-57(89)25-24-48(78-38(3)88)61(93)82-51(31-39-19-22-44(70)23-20-39)63(95)84-53(65(97)85-54)33-43-35-76-46-14-7-6-13-45(43)46/h4-7,11-14,18-23,30,35,37,47-56,76H,8-10,15-17,24-29,31-34,36H2,1-3H3,(H2,71,91)(H,74,89)(H,77,90)(H,78,88)(H,79,98)(H,80,94)(H,81,96)(H,82,93)(H,83,92)(H,84,95)(H,85,97)(H,86,99)(H4,72,73,75)/t47-,48-,49+,50-,51+,52-,53-,54-,55-,56-/m1/s1
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| InChIKey |
RPCGSAPVAMSVHC-OZRMHURWSA-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