General Information of the Compound
| Compound ID |
CP0455169
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| Compound Name |
(1S,5R)-3-[4-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
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| Structure |
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| Formula |
C22H20ClFN4O3
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| Molecular Weight |
442.878
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| Canonical SMILES |
COCc1nnc(N2C[C@@H]3C[C@@]3(C2)c2ccc(F)cc2Cl)n1-c1ccc2OCOc2c1
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| InChI |
InChI=1S/C22H20ClFN4O3/c1-29-10-20-25-26-21(28(20)15-3-5-18-19(7-15)31-12-30-18)27-9-13-8-22(13,11-27)16-4-2-14(24)6-17(16)23/h2-7,13H,8-12H2,1H3/t13-,22-/m0/s1
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| InChIKey |
KJLIRGDIHDNRBJ-XMHCIUCPSA-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