Afatinib dimaleateProduct ingredient for Afatinib
- Name
- Afatinib dimaleate
- Drug Entry
- Afatinib
Afatinib is a 4-anilinoquinazoline tyrosine kinase inhibitor in the form of a dimaleate salt available as Boehringer Ingelheim's brand name Gilotrif Label. For oral use, afatinib tablets are a first-line (initial) treatment for patients with metastatic non-small cell lung cancer (NSCLC) with common epidermal growth factor receptor (EGFR) mutations as detected by an FDA-approved test 4. Gilotrif (afatinib) is the first FDA-approved oncology product from Boehringer Ingelheim 4.
- Accession Number
- DBSALT000005
- Structure
- Synonyms
- Not Available
- UNII
- V1T5K7RZ0B
- CAS Number
- 850140-73-7
- Weight
- Average: 718.083
Monoisotopic: 717.184912835 - Chemical Formula
- C32H33ClFN5O11
- InChI Key
- USNRYVNRPYXCSP-JUGPPOIOSA-N
- InChI
- InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1
- IUPAC Name
- (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enimidic acid; bis((2Z)-but-2-enedioic acid)
- SMILES
- [H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(CN(C)C)=C(\[H])C(O)=NC1=C(O[C@@]2([H])CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
- External Links
- PubChem Compound
- 15606394
- ChemSpider
- 13081856
- ChEBI
- 76003
- ChEMBL
- CHEMBL2105712
- Wikipedia
- Afatinib
- Predicted Properties
Property Value Source Water Solubility 0.00764 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.37 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon pKa (Strongest Basic) 14.91 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.1 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 132.14 m3·mol-1 Chemaxon Polarizability 50.54 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon