General Information of the Compound
| Compound ID |
CP0885735
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| Compound Name |
Gonadotropin Releasing Hormone analogue
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| Structure |
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| Formula |
C68H86ClN17O13
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| Molecular Weight |
1384.995
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| Canonical SMILES |
CC(=O)N[C@@H]1CCC(=O)NCC[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/C68H86ClN17O13/c1-36(2)28-49-61(93)79-48(14-8-25-74-68(71)72)67(99)86-27-9-15-55(86)66(98)85-54(58(70)90)35-76-57(89)33-53-65(97)78-47(60(92)82-51(63(95)80-49)31-39-16-19-40-10-4-5-11-41(40)29-39)24-26-73-56(88)23-22-46(77-37(3)87)59(91)81-50(30-38-17-20-43(69)21-18-38)62(94)83-52(64(96)84-53)32-42-34-75-45-13-7-6-12-44(42)45/h4-7,10-13,16-21,29,34,36,46-55,75H,8-9,14-15,22-28,30-33,35H2,1-3H3,(H2,70,90)(H,73,88)(H,76,89)(H,77,87)(H,78,97)(H,79,93)(H,80,95)(H,81,91)(H,82,92)(H,83,94)(H,84,96)(H,85,98)(H4,71,72,74)/t46-,47-,48+,49-,50+,51-,52-,53-,54-,55-/m1/s1
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| InChIKey |
AQIOLPLIJXHBFA-WCKUWSGESA-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