General Information of the Compound
| Compound ID |
CP0454322
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| Compound Name |
2-chloro-5-fluoro-N-(2-methoxy-4-{[(4R)-3'-(1H-1,2,3,4-tetrazol-5-yl)-1,2,3,5-tetrahydrospiro[1-benzazepine-4,1'-cyclopentan]-2'-en-1-yl]carbonyl}phenyl)benzamide
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| Structure |
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| Formula |
C30H26ClFN6O3
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| Molecular Weight |
573.028
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| Canonical SMILES |
COc1cc(ccc1NC(=O)c1cc(F)ccc1Cl)C(=O)N1CC[C@@]2(CCC(=C2)c2nnn[nH]2)Cc2ccccc12
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| InChI |
InChI=1S/C30H26ClFN6O3/c1-41-26-14-18(6-9-24(26)33-28(39)22-15-21(32)7-8-23(22)31)29(40)38-13-12-30(16-19-4-2-3-5-25(19)38)11-10-20(17-30)27-34-36-37-35-27/h2-9,14-15,17H,10-13,16H2,1H3,(H,33,39)(H,34,35,36,37)/t30-/m0/s1
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| InChIKey |
MGZGBQUMQMLFIY-PMERELPUSA-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