| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 28 | No |
Popular Name: Sulfasalazine Sulfasalazine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 599-79-1 , [599-79-1]
2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid
599-79-1; Azulfidine (TN); D00448; Salazosulfapyridine (JP16); Sulfasalazine (USP/INN)
599-79-1; C07316; Salazosulfapyridine; Salicylazosulfapyridine; Sulfasalazine
599-79-1; Prestwick_848; Sulfasalazine
Azulfidine, Salazopyrin, Sulphasalazine
CPD000059146; SAM001246530; SULFASALAZINE
CPD000059146; SULFASALAZINE; 599-79-1
Salazosulfapiridina; Salazosulfapyridinum; Sulfasalazina; Sulfasalazinum; sulfasalazine
Salazosulfapyridine (JAN); Sulfasalazine (BAN
| 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) | 4.08 | 5.19 | -61.16 | 2 | 9 | -1 | 147 | 397.392 | 5 | ↓ |
| Ref Reference (pH 7) | 2.09 | 7.22 | -73.12 | 2 | 9 | -1 | 141 | 397.392 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.09 | 6.76 | -113.17 | 1 | 9 | -2 | 143 | 396.384 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.90 | 3.49 | -123.29 | 1 | 9 | -2 | 146 | 396.384 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.27 | 7.23 | -77.52 | 2 | 9 | -1 | 144 | 397.392 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.90 | 3.63 | -44.76 | 2 | 9 | -1 | 144 | 397.392 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 260 - 265 | Enamine Building Blocks |
| MP | 260...265 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 4.64e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Therapy | anticolitis and Crohn's disease | SMDC Iconix |
| Indications | arthritis, inflammatory bowel disease | KeyOrganics Bioactives |
| Target | COX,NF-¦ĘB | Selleck Chemicals |
| Purity | CP 2000; USP 25; EP 4; BP 2000 | APIChem |
| PUBCHEM_PATENT_ID | EP0045006A1; EP0050981A2; EP0195582A1; EP0213072A2; EP0213072B1; EP0240904B1; EP0256532A1; EP0256532B1; EP0274870A2; EP0278174A2; EP0278174B1; EP0313328A1; EP0328775A1; EP0328775B1; EP0341311A1; EP0343993A1; EP0343993B1; EP0356484A1; EP0356484B1; EP035810 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01700s | NIH Clinical Collection via PubChem |
| Indications | NSAID, sulphonamide antibiotic | KeyOrganics Bioactives |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01700s | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-5-E | Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic | Eukaryotes | 6870 | 0.26 | Binding ≤ 10μM |
| CAH2-6-E | Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic | Eukaryotes | 8720 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3040 | 0.28 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 4490 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.