General Information of the Compound
| Compound ID |
CP0440684
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(2-fluoroethoxymethyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H22ClF2N5O2
|
||||||||||||||||||
| Molecular Weight |
461.9
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cn1)-n1c(COCCF)nnc1N1C[C@@H]2C[C@@]2(C1)c1ccc(F)cc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H22ClF2N5O2/c1-31-20-5-3-16(10-26-20)30-19(12-32-7-6-24)27-28-21(30)29-11-14-9-22(14,13-29)17-4-2-15(25)8-18(17)23/h2-5,8,10,14H,6-7,9,11-13H2,1H3/t14-,22-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NDIURTOKKQLXTG-FPTDNZKUSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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