| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 21 | Yes |
Popular Name: Etodolac Etodolac
Find On: PubMed — Wikipedia — Google
CAS Numbers: 41340-25-4 , 849630-94-0 , [41340-25-4]
(+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid
1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid
1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid
1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid
110781-63-0 (mono-hydrochloride salt)
2-(1,8-Diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl)acetic acid
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
41340-25-4; D00315; Etodolac (JP16/USP/INN); Lodine (TN)
41340-25-4; Etodolac; Prestwick_209
CPD000058443; Etodolac; SAM002589968
DIETHYLTETRAHYDROPYRANOINDOLEACETICACI
Etodolac, Monosodium Salt, (+-) Isomer
Etodolac, Monosodium Salt, (S)-Isomer
etodolac; etodolaco; etodolacum
Pyrano(3,4-b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1,8-diethyl-
Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-
Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-(+-)-
Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-
[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
| 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) | 3.64 | 9.1 | -51.62 | 1 | 4 | -1 | 65 | 286.351 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 148 | TCI |
| ALOGPS_SOLUBILITY | 3.92e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Indications | analgesic, NSAID | KeyOrganics Bioactives |
| Therapy | antiinflammatory | SMDC Iconix |
| Target | COX; COX | Selleck Chemicals |
| Patent Database Links | DE2301525; US3939178 | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : E-7070; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: E-7070; SUPPLIER_COMMENTS: OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-7-E | Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic | Eukaryotes | 2000 | 0.38 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 23 | 0.51 | Functional ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 23 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2000 | 0.38 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 23 | 0.51 | Functional ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 23 | 0.51 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
