General Information of the Compound
| Compound ID |
CP0534259
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| Compound Name |
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxypyridin-3-yl)-5-[[(3S)-oxolan-3-yl]oxymethyl]-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
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| Structure |
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| Formula |
C24H25ClFN5O3
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| Molecular Weight |
485.947
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| Canonical SMILES |
COc1ccc(cn1)-n1c(CO[C@H]2CCOC2)nnc1N1C[C@@H]2C[C@@]2(C1)c1ccc(F)cc1Cl
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| InChI |
InChI=1S/C24H25ClFN5O3/c1-32-22-5-3-17(10-27-22)31-21(13-34-18-6-7-33-12-18)28-29-23(31)30-11-15-9-24(15,14-30)19-4-2-16(26)8-20(19)25/h2-5,8,10,15,18H,6-7,9,11-14H2,1H3/t15-,18-,24-/m0/s1
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| InChIKey |
PQVZXGGQYNPGOA-RGUAHJAXSA-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
Protein ID: PT01648, Vasopressin V2 receptor