| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 17 | Yes |
Popular Name: 1,8,9-Trihydroxyanthracene 1,8,9-Trihydroxyanthracene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1143-38-0 , 480-22-8 , 480-22-8, 1143-38-0 , [1143-38-0] , [480-22-8]
1,8,9-Trihydroxyanthracene, 97%
1,8-dihydroxy-9(10H)-anthracenone; 1,8-dihydroxy-9-anthrone; 1,8-dihydroxyanthrone; dithranol
1143-38-0; Anthralin; C06831; Dithranol
1143-38-0; Anthralin; Prestwick_528
Anthraderm (TN); Anthralin (USP); D00233; Dithranol (INN)
Anthralin (USP); Dithranol (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) | 3.38 | 4.79 | -13.99 | 2 | 3 | 0 | 58 | 226.231 | 0 | ↓ |
| Ref Reference (pH 7) | 3.48 | 2.85 | -10.96 | 3 | 3 | 0 | 61 | 226.231 | 0 | ↓ |
| Hi High (pH 8-9.5) | 3.48 | 3.96 | -43.55 | 2 | 3 | -1 | 64 | 225.223 | 0 | ↓ |
| Hi High (pH 8-9.5) | 3.38 | 5.78 | -64.1 | 1 | 3 | -1 | 60 | 225.223 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 177-181? | Alfa-Aesar |
| Melting_Point | 177-181° | Alfa-Aesar |
| MP | 181 | TCI |
| Purity | 95% | Fluorochem |
| Therapy | antipsoriatic | SMDC Pharmakon |
| Patent Database Links | EP1685843; EP1712239; EP1808169; US2007189977; US2007191330; US2007196323; US2007196452; US2007196453; US2007196459; US2007196914; US2007207222; US2007232574; US2007248658; US2008255073; WO2007103687; WO2007117352 | ChEBI |
| Indications | psoriosis | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-6-E | Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 7000 | 0.42 | Functional ≤ 10μM |
| Z80901-1-O | HaCaT (Keratinocytes) (cluster #1 Of 2), Other | Other | 700 | 0.51 | Functional ≤ 10μM |
| Z80901-1-O | HaCaT (Keratinocytes) (cluster #1 Of 2), Other | Other | 700 | 0.51 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 7000 | 0.42 | Functional ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 200 | 0.55 | Functional ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 2900 | 0.46 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) |
No pre-computed analogs available. Try a structural similarity search.