In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
September 30th, 2005 | 17 | Yes |
Popular Name: Methylphenidate hydrochloride Methylphenidate hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113-45-1 , 298-59-9 , 298-59-9, 113-45-1(base) , 40431-64-9
(+/-)-threo-Methylphenidate hydrochloride
.alpha.-Phenyl-2-piperidineacetic acid methyl ester
113-45-1; C07196; Methylphenidate
113-45-1; D04999; Daytrana (TN); Methylphenidate (USAN/INN)
2-Piperidineacetic acid, .alpha.-phenyl-, methyl ester
2-Piperidineacetic acid, alpha-phenyl-, methyl ester
40431-64-9; D07806; Dexmethylphenidate (INN)
alpha-Phenyl-2-piperidineacetic acid methyl ester
alpha-Phenyl-alpha-(2-piperidyl)acetic acid methyl ester
Dexmethylphenidate (INN); Dexmethylphenidate HCl (FDA
Dexmethylphenidate (INN); Dexmethylphenidate HCl (USAN
Dexmethylphenidate Hcl (USAN); Dexmethylphenidate Hydrochloride (FDA
Methyl (2-phenyl-2-(2-piperidyl)acetate)
Methyl 2-phenyl-2-(piperidin-2-yl)acetate
Methyl 2-phenyl-2-(piperidin-2-yl)acetate hydrochloride
methyl 2-phenyl-2-piperidin-2-ylacetate
Methyl alpha-phenyl-alpha-(2-piperidyl)acetate
Methyl alpha-phenyl-alpha-2-piperidinylacetate
methyl phenyl(piperidin-2-yl)acetate
METHYLPHENIDATE (SEE ALSO: METHYLPHENIDATE HYDROCHLORIDE, CAS 298-59-9, NTPNO 10266-R)
methylphenidate; methylphenidatum; metilfenidato
Methylphenidylacetate hydrochloride
USAN); Methylphenidate HCl (FDA
USAN); Methylphenidate HCl (JAN
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.28 | 7.54 | -38.96 | 2 | 3 | 1 | 43 | 234.319 | 4 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
ALOGPS_SOLUBILITY | 1.82e-01 g/l | DrugBank-approved |
Therapy | CNS stimulant | SMDC Pharmakon |
UniProt Database Links | EST1_HUMAN | ChEBI |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 83 | 0.58 | Binding ≤ 10μM |
DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 83 | 0.58 | Binding ≤ 10μM |
DRD4-3-E | Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 83 | 0.58 | Binding ≤ 10μM |
DRD5-1-E | Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 83 | 0.58 | Binding ≤ 10μM |
Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 270 | 0.54 | Binding ≤ 10μM |
SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 660 | 0.51 | Binding ≤ 10μM |
SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 79 | 0.58 | Binding ≤ 10μM |
SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 88 | 0.58 | Binding ≤ 10μM |
SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 5100 | 0.44 | Binding ≤ 10μM |
SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 51 | 0.60 | Functional ≤ 10μM |
SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.63 | Functional ≤ 10μM |
Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 171 | 0.56 | Functional ≤ 10μM |
Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 438 | 0.52 | Functional ≤ 10μM |
DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 83 | 0.58 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 164 | 0.56 | Binding ≤ 1μM |
DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 164 | 0.56 | Binding ≤ 1μM |
DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 164 | 0.56 | Binding ≤ 1μM |
DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 164 | 0.56 | Binding ≤ 1μM |
DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 164 | 0.56 | Binding ≤ 1μM |
SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 121.7 | 0.57 | Binding ≤ 1μM |
SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 83 | 0.58 | Binding ≤ 1μM |
Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 989 | 0.49 | Binding ≤ 1μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 788 | 0.50 | Binding ≤ 1μM |
DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 164 | 0.56 | Binding ≤ 10μM |
DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 164 | 0.56 | Binding ≤ 10μM |
DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 164 | 0.56 | Binding ≤ 10μM |
DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 164 | 0.56 | Binding ≤ 10μM |
DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 164 | 0.56 | Binding ≤ 10μM |
SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 121.7 | 0.57 | Binding ≤ 10μM |
SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 83 | 0.58 | Binding ≤ 10μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 788 | 0.50 | Binding ≤ 10μM |
Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 989 | 0.49 | Binding ≤ 10μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 5100 | 0.44 | Binding ≤ 10μM |
SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 19.9 | 0.63 | Functional ≤ 10μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 51 | 0.60 | Functional ≤ 10μM |
Z50597 | Z50597 | Rattus Norvegicus | 171 | 0.56 | Functional ≤ 10μM |
Description | Species |
---|---|
Dopamine clearance from the synaptic cleft | |
Dopamine receptors | |
G alpha (i) signalling events | |
Na+/Cl- dependent neurotransmitter transporters |