General Information of the Compound
| Compound ID |
CP0461696
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| Compound Name |
1-({4-[(2-chloro-5-fluorobenzene)amido]phenyl}carbonyl)-1,2,3,5-tetrahydrospiro[1-benzazepine-4,1'-cyclopentan]-2'-ene-3'-carboxylic acid
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| Structure |
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| Formula |
C29H24ClFN2O4
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| Molecular Weight |
518.972
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| Canonical SMILES |
OC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
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| InChI |
InChI=1S/C29H24ClFN2O4/c30-24-10-7-21(31)15-23(24)26(34)32-22-8-5-18(6-9-22)27(35)33-14-13-29(12-11-20(17-29)28(36)37)16-19-3-1-2-4-25(19)33/h1-10,15,17H,11-14,16H2,(H,32,34)(H,36,37)
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| InChIKey |
QCEUQTCZDVNXOT-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