General Information of the Compound
| Compound ID |
CP0387410
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| Compound Name |
benzazepinelidene acetamide derivative, 1f
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| Structure |
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| Formula |
C26H28ClF2N3O3
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| Molecular Weight |
503.977
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| Canonical SMILES |
C[C@H]1CCN(C1)c1ccc(C(=O)N2CCC(F)(F)\C(=C/C(=O)NCCO)c3ccccc23)c(Cl)c1
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| InChI |
InChI=1S/C26H28ClF2N3O3/c1-17-8-11-31(16-17)18-6-7-20(22(27)14-18)25(35)32-12-9-26(28,29)21(15-24(34)30-10-13-33)19-4-2-3-5-23(19)32/h2-7,14-15,17,33H,8-13,16H2,1H3,(H,30,34)/b21-15-/t17-/m0/s1
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| InChIKey |
SALSRQVDZRKOPL-SZHLLGMXSA-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: PT01839, Vasopressin V1a receptor
Protein ID: PT01648, Vasopressin V2 receptor