| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 28 | Yes |
Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6151-30-0 , 6151-30-0, 69-05-6 , 6151-30-0, 69-05-6 [anhydrous], 83-89-6 [quinacrine] , 69-05-6 , 83-89-6
1,4-pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, dihydrochloride
4-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]pentyl-diethylazanium dichloride
6151-30-0; Prestwick_650; Quinacrine dihydrochloride dihydrate
69-05-6; D02548; Giardiasis (TN); Mepacrine dihydrochloride; Quinacrine hydrochloride anhydrous
83-89-6; acrichine; atabrine; atebrin; chinacrin; mepacrine; quinacrine; quinacrine mustard
83-89-6; C07339; Mepacrine; Quinacrine
83-89-6; D08179; Mepacrine (INN); Quinacrin
CPD000449289; Quinacrine; SAM001247040
INN); Quinacrine Hydrochloride (USP)
N~4~-(6-chloro-2-methoxy-9-acridinyl)-N~1~,N~1~-diethyl-1,4-pentanediamine dihydrochloride
N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
Quinacrine dihydrochloride dihydrate
| 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) | 6.56 | 11.53 | -77.73 | 3 | 4 | 2 | 40 | 401.982 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 8.632 | Bitter DB |
| ALOGPS_SOLUBILITY | 2.39e-03 g/l | DrugBank-approved |
| mp | 248 | MolMall (formerly Molecular Diversity Preservation International) |
| therap | anthelmintic, antimalarial, intercalating agent | MicroSource Spectrum |
| Indications | antimalarial | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0017908A1; EP0041764A1; EP0046004A1; EP0126991A1; EP0216600A2; EP0216600B1; EP0270205A2; EP0305756A1; EP0305756B1; EP0314009A2; EP0350233A2; EP0350233B1; EP0430020A1; EP0485370A2; EP0485370A3; EP0516896A1; EP0561989A1; EP0731695A1; EP0731695B1; EP075537 | IBM Patent Data |
| Patent Database Links | EP1649857; EP1832657; GB2321455; US2001006962; US2003105066; US2003153544; US2004063677; US2004068017; US2004254182; US2007184114; US2007185069; US2007249647; US2007270455; WO2005046318; WO2007089745; WO2007098089; WO2007098090; WO2007098091; WO2007109178 | ChEBI |
| UniProt Database Links | GNAT3_BOVIN | ChEBI |
| Therapy | Monoamine oxidase (MAO) inhibitor; antimalarial | SMDC MicroSource |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100473; 2 water; 2 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Target | Phospholipase (e.g. PLA) | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100473; SALT: 2 water; 2 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHLE-2-E | Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 4500 | 0.27 | Binding ≤ 10μM |
| PRIO-1-E | Prion Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 300 | 0.33 | Binding ≤ 10μM |
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3300 | 0.27 | Binding ≤ 10μM |
| SCN2A-2-E | Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3300 | 0.27 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3300 | 0.27 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3300 | 0.27 | Binding ≤ 10μM |
| ADO-1-E | Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.27 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 33 | 0.37 | Functional ≤ 10μM |
| Z50426-9-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other | Other | 8 | 0.40 | Functional ≤ 10μM |
| Z80578-1-O | UV4 (cluster #1 Of 1), Other | Other | 140 | 0.34 | Functional ≤ 10μM |
| Z80667-1-O | AA8 (cluster #1 Of 2), Other | Other | 1700 | 0.29 | Functional ≤ 10μM |
| Z81138-1-O | ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other | Other | 800 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PRIO_HUMAN | P04156 | Prion Protein, Human | 300 | 0.33 | Binding ≤ 1μM |
| CHLE_HORSE | P81908 | Cholinesterase, Horse | 4500 | 0.27 | Binding ≤ 10μM |
| PRIO_HUMAN | P04156 | Prion Protein, Human | 300 | 0.33 | Binding ≤ 10μM |
| SCN1A_HUMAN | P35498 | Sodium Channel Protein Type I Alpha Subunit, Human | 3300 | 0.27 | Binding ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 3300 | 0.27 | Binding ≤ 10μM |
| SCN3A_HUMAN | Q9NY46 | Sodium Channel Protein Type III Alpha Subunit, Human | 3300 | 0.27 | Binding ≤ 10μM |
| SCN8A_HUMAN | Q9UQD0 | Sodium Channel Protein Type VIII Alpha Subunit, Human | 3300 | 0.27 | Binding ≤ 10μM |
| Z80667 | Z80667 | AA8 | 1700 | 0.29 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 11 | 0.40 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 32 | 0.37 | Functional ≤ 10μM |
| Z81138 | Z81138 | ScN2a (Scrapie-infected Neuroblastoma Cells) | 300 | 0.33 | Functional ≤ 10μM |
| Z80578 | Z80578 | UV4 | 140 | 0.34 | Functional ≤ 10μM |
| ADO_HUMAN | Q06278 | Aldehyde Oxidase, Human | 3300 | 0.27 | ADME/T ≤ 10μM |
| ADO_RABIT | P80456 | Aldehyde Oxidase, Rabit | 10000 | 0.25 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Interaction between L1 and Ankyrins | |
| NCAM1 interactions | |
| Vitamins B6 activation to pyridoxal phosphate |
No pre-computed analogs available. Try a structural similarity search.