Aplindore fumarateProduct ingredient for Aplindore
- Name
- Aplindore fumarate
- Drug Entry
- Aplindore
- Accession Number
- DBSALT002863
- Structure
Structure for Aplindore fumarate (DBSALT002863)
- Synonyms
- Aplindore fumarate
- External IDs
- DAB 452 / DAB-452 / WAY-DAB-452
- UNII
- P13TV5A758
- CAS Number
- 189681-71-8
- Weight
- Average: 426.425
Monoisotopic: 426.142701056 - Chemical Formula
- C22H22N2O7
- InChI Key
- GELJVTSEGKGLDF-QDSMGTAFSA-N
- InChI
- InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
- IUPAC Name
- (2E)-but-2-enedioic acid; (2S)-2-[(benzylamino)methyl]-2H,3H,7H,8H,9H-[1,4]dioxino[2,3-e]indol-8-one
- SMILES
- OC(=O)\C=C\C(O)=O.O=C1CC2=C3O[C@@H](CNCC4=CC=CC=C4)COC3=CC=C2N1
- External Links
- ChemSpider
- 4945014
- ChEMBL
- CHEMBL2104864
- Predicted Properties
Property Value Source Water Solubility 0.139 mg/mL ALOGPS logP 1.72 ALOGPS logP 2.01 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 12.39 Chemaxon pKa (Strongest Basic) 8.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 59.59 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.55 m3·mol-1 Chemaxon Polarizability 33.11 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon