General Information of the Compound
| Compound ID |
CP0034617
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate; 2-hydroxybenzoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
Acetylcholinesterase inhibitor (dry mouth), Calabar
Physostigmine
Physostigmine (buccal, xerostomia), Calabar
Physostigmine (local acting gel, xerostomia)
Physostigmine (local acting gel, xerostomia), Calabar
Xalieve
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C15H21N3O2
|
||||||||||||||||||
| Molecular Weight |
275.352
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PIJVFDBKTWXHHD-HIFRSBDPSA-N
|
||||||||||||||||||
| CAS |
511-49-9
50975-37-6
57-47-6
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| DrugBank 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: PT00820, Acetylcholinesterase
Cell-based Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000006 | HEK293 | Homo sapiens (Human) | 2 |
| 1 |
IC50 = 160 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| 2 |
IC50 = 175 nM
|
TI
LI
LO
TS
|
|
Biochemical Assays
Protein ID: PT00817, Cytochrome P450 2D6
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Clinical Information about the Compound