General Information of the Compound
| Compound ID |
CP0930657
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| Compound Name |
Cyclo (4-10) [Ac-D Nal, D Fpa, D Trp, Asp, Glu, D Arg, Leu, Lys, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C70H92FN17O14
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| Molecular Weight |
1414.609
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=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](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C70H92FN17O14/c1-38(2)30-51-63(96)82-50(16-8-9-27-72)69(102)88-29-11-18-57(88)68(101)87-56(60(73)93)37-78-58(90)35-55(67(100)81-49(25-26-59(91)92)62(95)80-48(61(94)83-51)17-10-28-76-70(74)75)86-66(99)54(34-44-36-77-47-15-7-6-14-46(44)47)85-65(98)53(32-40-20-23-45(71)24-21-40)84-64(97)52(79-39(3)89)33-41-19-22-42-12-4-5-13-43(42)31-41/h4-7,12-15,19-24,31,36,38,48-57,77H,8-11,16-18,25-30,32-35,37,72H2,1-3H3,(H2,73,93)(H,78,90)(H,79,89)(H,80,95)(H,81,100)(H,82,96)(H,83,94)(H,84,97)(H,85,98)(H,86,99)(H,87,101)(H,91,92)(H4,74,75,76)/t48-,49+,50-,51+,52-,53-,54-,55+,56-,57+/m1/s1
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| InChIKey |
MADDFYHMBMXUCT-PHWIFGSSSA-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