Nintedanib esylateProduct ingredient for Nintedanib
- Name
- Nintedanib esylate
- Drug Entry
- Nintedanib
Nintedanib is a small molecule kinase inhibitor used in the treatment of pulmonary fibrosis, systemic sclerosis-associated interstitial lung disease, and non-small cell lung cancer (NSCLC).8,9 It was first approved for use in the United States in 2014.8 Within the spectrum of idiopathic pulmonary fibrosis treatment options, nintedanib is currently one of only two disease-modifying therapies available and indicated for the condition (the other being Pirfenidone) and as such is used as a first-line treatment following diagnosis to slow down the progressive loss of lung function.6 As a chemotherapeutic agent for NSCLC, nintedanib, in combination with Docetaxel, is reserved for patients who have tried and failed first-line chemotherapeutic options.9
- Accession Number
- DBSALT001111
- Structure
Structure for Nintedanib esylate (DBSALT001111)
- Synonyms
- Nintedanib esilate
- UNII
- 42F62RTZ4G
- CAS Number
- 656247-18-6
- Weight
- Average: 649.76
Monoisotopic: 649.25701979 - Chemical Formula
- C33H39N5O7S
- InChI Key
- MMMVNAGRWOJNMW-FJBFXRHMSA-N
- InChI
- InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;
- IUPAC Name
- ethanesulfonic acid; methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
- SMILES
- CCS(O)(=O)=O.COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1
- External Links
- ChemSpider
- 7985470
- ChEBI
- 85170
- ChEMBL
- CHEMBL3039504
- Wikipedia
- Nintedanib
- Predicted Properties
Property Value Source Water Solubility 0.0309 mg/mL ALOGPS logP 3.7 ALOGPS logP 2.79 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 10.86 Chemaxon pKa (Strongest Basic) 7.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.22 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 159.1 m3·mol-1 Chemaxon Polarizability 59.6 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon