General Information of the Compound
| Compound ID |
CP0873802
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Asp(beta Ala), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C67H87ClN18O14
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| Molecular Weight |
1403.998
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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)CCNC(=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/C67H87ClN18O14/c1-36(2)27-46-59(93)79-45-20-24-73-54(88)21-25-74-55(89)32-50(63(97)78-44(58(92)80-46)12-7-23-75-67(70)71)84-64(98)51(33-56(90)76-35-52(57(69)91)85-65(99)53-13-8-26-86(53)66(45)100)83-62(96)49(31-40-9-6-22-72-34-40)82-61(95)48(29-38-15-18-43(68)19-16-38)81-60(94)47(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,22,28,34,36,44-53H,7-8,12-13,20-21,23-27,29-33,35H2,1-3H3,(H2,69,91)(H,73,88)(H,74,89)(H,76,90)(H,77,87)(H,78,97)(H,79,93)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H4,70,71,75)/t44-,45+,46+,47-,48-,49-,50+,51+,52+,53+/m1/s1
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| InChIKey |
OZRWWAZFNMYFAQ-MNSUDIHLSA-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