General Information of the Compound
| Compound ID |
CP0450794
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| Compound Name |
US10011588, Example 112
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| Structure |
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| Formula |
C21H23N7O
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| Molecular Weight |
389.463
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| Canonical SMILES |
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(cn1)C1CC1)c1ccccc1-n1nccn1
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| InChI |
InChI=1S/C21H23N7O/c29-21(15-4-1-2-7-19(15)28-24-10-11-25-28)27-17-6-3-5-16(17)26-20-13-22-18(12-23-20)14-8-9-14/h1-2,4,7,10-14,16-17H,3,5-6,8-9H2,(H,23,26)(H,27,29)/t16-,17-/m0/s1
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| InChIKey |
WDKJBDYAMCBXSL-IRXDYDNUSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1