General Information of the Compound
| Compound ID |
CP0874360
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Asp(Gly), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C66H85ClN18O14
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| Molecular Weight |
1389.971
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)CNC(=O)C[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C66H85ClN18O14/c1-35(2)25-45-58(92)78-44-20-23-72-55(89)34-75-54(88)31-49(62(96)77-43(57(91)79-45)12-7-22-73-66(69)70)83-63(97)50(30-53(87)74-33-51(56(68)90)84-64(98)52-13-8-24-85(52)65(44)99)82-61(95)48(29-39-9-6-21-71-32-39)81-60(94)47(27-37-15-18-42(67)19-16-37)80-59(93)46(76-36(3)86)28-38-14-17-40-10-4-5-11-41(40)26-38/h4-6,9-11,14-19,21,26,32,35,43-52H,7-8,12-13,20,22-25,27-31,33-34H2,1-3H3,(H2,68,90)(H,72,89)(H,74,87)(H,75,88)(H,76,86)(H,77,96)(H,78,92)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H4,69,70,73)/t43-,44+,45+,46-,47-,48-,49+,50+,51+,52+/m1/s1
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| InChIKey |
MQFBXYUMIUHPFE-FDUDPFRSSA-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