General Information of the Compound
| Compound ID |
CP0440685
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| Compound Name |
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxypyridin-3-yl)-5-(oxan-4-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
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| Structure |
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| Formula |
C25H27ClFN5O3
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| Molecular Weight |
499.974
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| Canonical SMILES |
COc1ccc(cn1)-n1c(COC2CCOCC2)nnc1N1C[C@@H]2C[C@@]2(C1)c1ccc(F)cc1Cl
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| InChI |
InChI=1S/C25H27ClFN5O3/c1-33-23-5-3-18(12-28-23)32-22(14-35-19-6-8-34-9-7-19)29-30-24(32)31-13-16-11-25(16,15-31)20-4-2-17(27)10-21(20)26/h2-5,10,12,16,19H,6-9,11,13-15H2,1H3/t16-,25-/m0/s1
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| InChIKey |
RLPIVCPKSMALAS-LMKMVOKYSA-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