General Information of the Compound
| Compound ID |
CP0454096
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| Compound Name |
N-[4-[1'-(hydroxymethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1-carbonyl]phenyl]-2-phenylbenzamide
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| Structure |
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| Formula |
C35H32N2O3
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| Molecular Weight |
528.652
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| Canonical SMILES |
OCC1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
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| InChI |
InChI=1S/C35H32N2O3/c38-24-25-18-19-35(22-25)20-21-37(32-13-7-4-10-28(32)23-35)34(40)27-14-16-29(17-15-27)36-33(39)31-12-6-5-11-30(31)26-8-2-1-3-9-26/h1-17,22,38H,18-21,23-24H2,(H,36,39)
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| InChIKey |
SRQPDBNJJWQGBP-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