| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2009 | 20 | No |
Popular Name: tolcapone tolcapone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 134308-13-7 , 69004-03-1 , [69004-03-1]
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
1-Methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
134308-13-7; C07949; Tolcapone
134308-13-7; D00786; Tasmar (TN); Tolcapone (JAN/USAN/INN)
3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone
3,4-dihydroxy-4'-methyl-5-nitrobenzophenone; CPD-7664; Ro 40-7592; tasmar; tolcapone
3,4-dihydroxy-5'-methyl-5-nitrobenzophenone
InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H
Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-
| 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) | 2.99 | 4.88 | -9.69 | 2 | 6 | 0 | 103 | 273.244 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.69e-02 g/l | DrugBank-withdrawn |
| Indications | antiparkinsons | KeyOrganics Bioactives |
| Target | Transferase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 930 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 2.2 | 0.61 | Binding ≤ 1μM |
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 2.2 | 0.61 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
No pre-computed analogs available. Try a structural similarity search.