General Information of the Compound
| Compound ID |
CP0461695
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| Compound Name |
methyl 1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
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| Structure |
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| Formula |
C30H26ClFN2O4
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| Molecular Weight |
532.999
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| Canonical SMILES |
COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
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| InChI |
InChI=1S/C30H26ClFN2O4/c1-38-29(37)21-12-13-30(18-21)14-15-34(26-5-3-2-4-20(26)17-30)28(36)19-6-9-23(10-7-19)33-27(35)24-16-22(32)8-11-25(24)31/h2-11,16,18H,12-15,17H2,1H3,(H,33,35)
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| InChIKey |
XDDFGNIRQOOEDG-UHFFFAOYSA-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