General Information of the Compound
| Compound ID |
CP0448076
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| Compound Name |
Ac-w-F-F-N-Y-Y-W
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| Structure |
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| Formula |
C63H65N9O11
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| Molecular Weight |
1124.265
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| Canonical SMILES |
CC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C63H65N9O11/c1-37(73)50(32-42-35-65-48-18-10-8-16-46(42)48)67-51(28-38-12-4-2-5-13-38)58(77)68-52(29-39-14-6-3-7-15-39)60(79)71-55(34-57(64)76)62(81)70-53(30-40-20-24-44(74)25-21-40)59(78)69-54(31-41-22-26-45(75)27-23-41)61(80)72-56(63(82)83)33-43-36-66-49-19-11-9-17-47(43)49/h2-27,35-36,50-56,65-67,74-75H,28-34H2,1H3,(H2,64,76)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,80)(H,82,83)/t50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
JNMRBSLUOYEORH-LNZSLCJFSA-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
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor