General Information of the Compound
| Compound ID |
CP0482730
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| Compound Name |
3-isoquinolyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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| Structure |
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| Formula |
C58H69N15O8
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| Molecular Weight |
1104.287
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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)c1cc2ccccc2cn1)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/C58H69N15O8/c1-33(2)50(57(80)68-34(3)52(75)71-49(25-41-29-61-32-66-41)58(81)73-20-12-17-42(73)30-64-45(51(59)74)21-36-13-6-5-7-14-36)72-53(76)35(4)67-55(78)47(23-39-27-62-44-19-11-10-18-43(39)44)69-56(79)48(24-40-28-60-31-65-40)70-54(77)46-22-37-15-8-9-16-38(37)26-63-46/h5-11,13-16,18-19,22,26-29,31-35,42,45,47-50,62,64H,12,17,20-21,23-25,30H2,1-4H3,(H2,59,74)(H,60,65)(H,61,66)(H,67,78)(H,68,80)(H,69,79)(H,70,77)(H,71,75)(H,72,76)/t34-,35+,42-,45+,47+,48+,49+,50+/m1/s1
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| InChIKey |
DYSLHGMSDRIZSK-VVEOOMTGSA-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