General Information of the Compound
| Compound ID |
CP0895078
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| Compound Name |
Gonadotropin Releasing Hormone analogue
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| Structure |
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| Formula |
C73H87FN16O13
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| Molecular Weight |
1415.596
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| Canonical SMILES |
CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C73H87FN16O13/c1-40(2)31-53-64(95)81-52(15-8-28-78-73(76)77)72(103)90-30-10-17-61(90)71(102)88-59(63(75)94)39-80-62(93)37-58(69(100)83-54(34-43-21-26-49(92)27-22-43)65(96)84-56(67(98)82-53)35-44-18-23-45-11-4-5-12-46(45)32-44)86-68(99)57(36-47-38-79-51-14-7-6-13-50(47)51)85-66(97)55(33-42-19-24-48(74)25-20-42)87-70(101)60-16-9-29-89(60)41(3)91/h4-7,9,11-14,16,18-27,32,38,40,52-61,79,92H,8,10,15,17,28-31,33-37,39H2,1-3H3,(H2,75,94)(H,80,93)(H,81,95)(H,82,98)(H,83,100)(H,84,96)(H,85,97)(H,86,99)(H,87,101)(H,88,102)(H4,76,77,78)/t52-,53-,54-,55-,56-,57+,58-,59-,60-,61-/m0/s1
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| InChIKey |
MNVKKXLKMFBLDC-FSKBPFFQSA-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