IUPAC name
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide
SMILES
NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O
Compound class
Antiparkinson Agents; Anticonvulsants; Antidepressive Agents; GABA Agonists; Antidyskinetics; Nervous System; Antiepileptics; Fatty Acid Derivatives;
Therapeutic area
Indicated for the treatment of epilepsy.
Common name
Progabide
IUPAC name
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide
SMILES
NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O
INCHI
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+
FORMULA
C17H16ClFN2O2
Common name
Progabide
IUPAC name
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide
Molecular weight
334.773
clogP
3.210
clogS
-4.382
HBond Acceptor
2
HBond Donor
3
Total Polar Surface Area
72.19
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00033 | butanamide |
|
NC(=O)CCC | 0.0062 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF01884 | (6R)-4-fluoro-6-[(E)-methyliminomethyl]cyclohexa-2,4-dien-1-one |
|
FC1=CC(C(=O)C=C1)C=NC | 0.0003 |
| FDBF01885 | (6R)-6-[(E)-ethyliminomethyl]-4-fluoro-cyclohexa-2,4-dien-1-one |
|
FC1=CC(C(=O)C=C1)C=NCC | 0.0003 |
| FDBF01886 | (6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one |
|
FC1=CC(C(=O)C=C1)C=NCCC | 0.0003 |
| FDBF01887 | 4-fluoro-6-methylene-cyclohexa-2,4-dien-1-one |
|
FC1=CC(=C)C(=O)C=C1 | 0.0003 |
13 ,
2
