| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 18 | Yes |
Popular Name: Suprofen Suprofen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 40828-46-4 , [40828-46-4]
(+-)-2-(p-(2-Thenoyl)phenyl)propionic acid
(-)-alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid
(R)-(Thien-2-ylcarbonyl)propionic acid
(S)-2-(4-(Thien-2-ylcarbonyl)phenyl)butyric acid
2-(4-(2-Thenoyl)phenyl)propionsaeure
2-(4-(2-Thienylcarbonyl)phenyl)propanoic acid
2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid
2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
40828-46-4; D00452; Profenal (TN); Suprofen (JAN/USP/INN)
40828-46-4; Prestwick_131; Suprofen
alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid
Benzeneacetic acid, .alpha.-methyl-4-(2-thienylcarbonyl)-
Benzeneacetic acid, alpha-methyl-4-(2-thienylcarbonyl)-
Benzeneacetic acid, alpha-methyl-4-(2-thienylcarbonyl)-, (R)-
Hydratropic acid, p-(2-thenoyl)-
L-Lysine, mono(alpha-methyl-4-(2-thienylcarbonyl)benzeneacetate); LC-R 505; LS-88475
suprofen; suprofene; suprofenum
Suprofene [INN-French]; Suprofenum [INN-Latin]
| 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) | 3.52 | 8.48 | -46.74 | 0 | 3 | -1 | 57 | 259.306 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.22e-02 g/l | DrugBank-approved |
| Therapy | antiinflammatory | SMDC MicroSource |
| Target | COX | Selleck Chemicals |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-6-E | Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 560 | 0.49 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2750 | 0.43 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3700 | 0.42 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 560 | 0.49 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 560 | 0.49 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2750 | 0.43 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 3700 | 0.42 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| CYP2E1 reactions | |
| Nicotinamide salvaging | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Xenobiotics |
