General Information of the Compound
| Compound ID |
CP0944614
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Arg), D Pal, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C73H92ClN19O14
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| Molecular Weight |
1495.111
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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)[C@H](CCCN=C(N)N)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C73H92ClN19O14/c1-40(2)30-52-65(100)86-51-24-28-80-63(98)49(14-8-27-81-73(76)77)84-60(95)23-22-50(64(99)88-55(68(103)87-52)34-44-10-6-25-78-37-44)85-70(105)57(36-61(96)82-39-58(62(75)97)92-71(106)59-15-9-29-93(59)72(51)107)91-69(104)56(35-45-11-7-26-79-38-45)90-67(102)54(32-42-17-20-48(74)21-18-42)89-66(101)53(83-41(3)94)33-43-16-19-46-12-4-5-13-47(46)31-43/h4-7,10-13,16-21,25-26,31,37-38,40,49-59H,8-9,14-15,22-24,27-30,32-36,39H2,1-3H3,(H2,75,97)(H,80,98)(H,82,96)(H,83,94)(H,84,95)(H,85,105)(H,86,100)(H,87,103)(H,88,99)(H,89,101)(H,90,102)(H,91,104)(H,92,106)(H4,76,77,81)/t49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-/m0/s1
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| InChIKey |
ARPLADPDOSBUQR-LVDHPHBQSA-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