General Information of the Compound
| Compound ID |
CP0459367
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| Compound Name |
2-tetrahydronaphthyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C59H74N14O8
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| Molecular Weight |
1107.331
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCc2ccccc2C1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C59H74N14O8/c1-34(2)51(58(80)68-35(3)53(75)71-50(27-43-30-62-33-66-43)59(81)73-22-12-17-44(73)31-64-47(52(60)74)23-37-13-6-5-7-14-37)72-54(76)36(4)67-56(78)48(25-41-28-63-46-19-11-10-18-45(41)46)70-57(79)49(26-42-29-61-32-65-42)69-55(77)40-21-20-38-15-8-9-16-39(38)24-40/h5-11,13-16,18-19,28-30,32-36,40,44,47-51,63-64H,12,17,20-27,31H2,1-4H3,(H2,60,74)(H,61,65)(H,62,66)(H,67,78)(H,68,80)(H,69,77)(H,70,79)(H,71,75)(H,72,76)/t35-,36+,40?,44-,47+,48+,49+,50+,51+/m1/s1
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| InChIKey |
DBJOKKPCAUHNHB-JHRBEQQCSA-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