General Information of the Compound
| Compound ID |
CP0897040
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Asp(Phe), D Arg, Leu, Orn, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C74H93ClN18O14
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| Molecular Weight |
1494.123
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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]2CCCNC(=O)[C@H](Cc3ccccc3)NC(=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/C74H93ClN18O14/c1-41(2)31-52-66(100)86-51-19-11-28-80-64(98)53(33-43-13-5-4-6-14-43)84-62(96)38-58(70(104)85-50(65(99)87-52)18-10-29-81-74(77)78)91-71(105)57(37-61(95)82-40-59(63(76)97)92-72(106)60-20-12-30-93(60)73(51)107)90-69(103)56(36-46-15-9-27-79-39-46)89-68(102)55(34-44-22-25-49(75)26-23-44)88-67(101)54(83-42(3)94)35-45-21-24-47-16-7-8-17-48(47)32-45/h4-9,13-17,21-27,32,39,41,50-60H,10-12,18-20,28-31,33-38,40H2,1-3H3,(H2,76,97)(H,80,98)(H,82,95)(H,83,94)(H,84,96)(H,85,104)(H,86,100)(H,87,99)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H4,77,78,81)/t50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+/m1/s1
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| InChIKey |
AGRATRSPNRHRCR-USLQDMIDSA-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