General Information of the Compound
| Compound ID |
CP0947287
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(His), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C71H91ClN20O14
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| Molecular Weight |
1484.088
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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](Cc3c[nH]cn3)NC(=O)CC[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/C71H91ClN20O14/c1-38(2)27-50-64(100)86-49-22-25-78-61(97)54(32-46-35-77-37-81-46)83-58(94)21-20-48(63(99)84-47(62(98)87-50)12-7-24-79-71(74)75)85-68(104)55(33-59(95)80-36-56(60(73)96)91-69(105)57-13-8-26-92(57)70(49)106)90-67(103)53(31-42-9-6-23-76-34-42)89-66(102)52(29-40-15-18-45(72)19-16-40)88-65(101)51(82-39(3)93)30-41-14-17-43-10-4-5-11-44(43)28-41/h4-6,9-11,14-19,23,28,34-35,37-38,47-57H,7-8,12-13,20-22,24-27,29-33,36H2,1-3H3,(H2,73,96)(H,77,81)(H,78,97)(H,80,95)(H,82,93)(H,83,94)(H,84,99)(H,85,104)(H,86,100)(H,87,98)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H4,74,75,79)/t47-,48+,49+,50+,51-,52-,53-,54+,55+,56+,57+/m1/s1
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| InChIKey |
YLTRNKXSVSUCPX-JPVHEGRQSA-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