General Information of the Compound
| Compound ID |
CP0467939
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| Compound Name |
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
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| Structure |
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| Formula |
C20H17ClF3N5O
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| Molecular Weight |
435.837
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| Canonical SMILES |
COc1ccc(cn1)-n1c(nnc1N1C[C@@H]2C[C@@]2(C1)c1ccc(F)cc1Cl)C(F)F
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| InChI |
InChI=1S/C20H17ClF3N5O/c1-30-16-5-3-13(8-25-16)29-18(17(23)24)26-27-19(29)28-9-11-7-20(11,10-28)14-4-2-12(22)6-15(14)21/h2-6,8,11,17H,7,9-10H2,1H3/t11-,20-/m0/s1
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| InChIKey |
XQFHGMGKZMZFTF-YBTHPKLGSA-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