| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 17 | Yes |
Popular Name: Naproxen Naproxen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 22204-53-1 , 22204-53-1/'23981-80-8 , 23979-41-1 , 23981-80-8 , 26159-31-9 , 26159-34-2 , 51091-84-0 , 56547-15-0 , [22204-53-1] , [23981-80-8] , [26159-34-2]
(+)-6-Methoxy-?-methyl-2-naphthaleneacetic acid
(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid
(+)-6-Methoxy-^a-methyl-2-naphthaleneacetic acid
(+/-)-2-(6-Methoxy-2-naphthyl)propionic acid
(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
(±)-2-(6-Methoxy-2-naphthyl)propionic acid
(R)-2-(6-Methoxynaphthalen-2-yl)propanoicacid
(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid
(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid, 99%
(S)-(+)-6-Methoxy--methyl-2-naphthaleneacetic acid
(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid
(S)-(+)-6-Methoxy-¦Á-methyl-2-naphthaleneacetic acid
(S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid
2-(6-methoxy-2-naphthyl)propanoic acid
2-(6-Methoxy-2-naphthyl)propionic acid
2-(6-methoxynaphthalen-2-yl)propanoic acid
2-naphthaleneacetic acid, 6-methoxy-a-methyl-, (aS)-
2-naphthaleneacetic acid, 6-methoxy-alpha-methyl-
2-naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (alphaR)-
22204-53-1; Naproxen; Prestwick_349
26159-34-2; Anaprox (TN); D00970; Naproxen sodium (USP)
6-Methoxy-alpha-methyl-2-naphthaleneessigsäure
CPD000058746; NAPROXEN SODIUM; Naproxen; SAM001246874
CPD000058746; NAPROXEN SODIUM; SAM001246874
METHOXYNAPHTHALENYLPROPANOICACI
naproxen; naproxene; naproxeno; naproxenum
| 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) | 3.38 | 7.87 | -47.82 | 0 | 3 | -1 | 49 | 229.255 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 152 - 154 | Enamine Building Blocks |
| MP | 152-154° | Oakwood Chemical |
| MP | 152...154 | Enamine Building Blocks |
| Melting_Point | 154-156? | Alfa-Aesar |
| Melting_Point | 154-156° | Alfa-Aesar |
| MP | 155 | TCI |
| MP | 156 - 158 | Enamine Building Blocks |
| MP | 156...158 | Enamine Building Blocks |
| MP | 157° | Oakwood Chemical |
| BP | 402-404° | Oakwood Chemical |
| ALOGPS_SOLUBILITY | 5.11e-02 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| Purity | 98% | Fluorochem |
| Indications | analgesic, antiinflammatory, NSAID | KeyOrganics Bioactives |
| Therapy | antiinflammatory, analgesic, antipyretic | SMDC Iconix |
| Target | COX | Selleck Chemicals |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : M1275; 1 Sodium | NIH Clinical Collection via PubChem |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| UniProt Database Links | PGH2_MOUSE; SC5A8_HUMAN | ChEBI |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| Indications | reduce pain and inflammation in conditions such as arthritis, gout and menstral cramps | KeyOrganics Bioactives |
| Indications | reduce pain and inflammation in conditions such as arthritis, gout and mestrual cramps | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: M1275; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C3-1-E | Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 480 | 0.52 | Binding ≤ 10μM |
| LIPS-2-E | Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1200 | 0.49 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 60 | 0.59 | Binding ≤ 10μM |
| PGH2-2-E | Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic | Eukaryotes | 60 | 0.59 | Binding ≤ 10μM |
| Z100741-2-O | MC9 (Mast Cells) (cluster #2 Of 2), Other | Other | 330 | 0.53 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 480 | 0.52 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 60 | 0.59 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 350 | 0.53 | Binding ≤ 1μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 180 | 0.56 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 60 | 0.59 | Binding ≤ 1μM |
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 480 | 0.52 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 3200 | 0.45 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 180 | 0.56 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 60 | 0.59 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 60 | 0.59 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2500 | 0.46 | Binding ≤ 10μM |
| LIPS_RAT | P15304 | Hormone-sensitive Lipase, Rat | 1200 | 0.49 | Binding ≤ 10μM |
| Z100741 | Z100741 | MC9 (Mast Cells) | 200 | 0.55 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Retinoid metabolism and transport | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
