General Information of the Compound
| Compound ID |
CP0914915
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| Compound Name |
Vasopressin Analogue
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| Structure |
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| Formula |
C70H89IN18O14
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| Molecular Weight |
1533.498
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| Canonical SMILES |
COc1ccc(C[C@@H](NC(=O)C(N)Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
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| InChI |
InChI=1S/C70H89IN18O14/c1-103-45-25-20-41(21-26-45)36-52(86-61(95)47(72)34-40-18-23-44(24-19-40)59(93)43-13-6-3-7-14-43)65(99)87-53(35-39-11-4-2-5-12-39)64(98)82-49(27-29-57(73)91)63(97)88-54(38-58(74)92)66(100)84-50(16-9-31-81-70(78)79)68(102)89-32-10-17-55(89)67(101)83-48(15-8-30-80-69(76)77)62(96)85-51(60(75)94)37-42-22-28-56(90)46(71)33-42/h2-7,11-14,18-26,28,33,47-55,90H,8-10,15-17,27,29-32,34-38,72H2,1H3,(H2,73,91)(H2,74,92)(H2,75,94)(H,82,98)(H,83,101)(H,84,100)(H,85,96)(H,86,95)(H,87,99)(H,88,97)(H4,76,77,80)(H4,78,79,81)/t47?,48-,49-,50-,51-,52+,53-,54-,55+/m0/s1
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| InChIKey |
FXZJGEBANGZZOG-HVGLKILYSA-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