General Information of the Compound
| Compound ID |
CP0440682
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| Compound Name |
2-[5-[(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]acetonitrile
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| Structure |
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| Formula |
C21H18ClFN6O
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| Molecular Weight |
424.867
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| Canonical SMILES |
COc1ccc(cn1)-n1c(CC#N)nnc1N1C[C@@H]2C[C@@]2(C1)c1ccc(F)cc1Cl
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| InChI |
InChI=1S/C21H18ClFN6O/c1-30-19-5-3-15(10-25-19)29-18(6-7-24)26-27-20(29)28-11-13-9-21(13,12-28)16-4-2-14(23)8-17(16)22/h2-5,8,10,13H,6,9,11-12H2,1H3/t13-,21-/m0/s1
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| InChIKey |
DDPIHYVFODKELW-ZSEKCTLFSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor