Metabolite BIBF 1202
- Name
- BIBF 1202
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LW8QB286HN
- CAS number
- Not Available
- Weight
- Average: 525.609
Monoisotopic: 525.237604498 - Chemical Formula
- C30H31N5O4
- InChI Key
- KEHNCEDHZGQSNP-DQSJHHFOSA-N
- InChI
- InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
- IUPAC Name
- (3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylic acid
- SMILES
- CN(C(=O)CN1CCN(C)CC1)C1=CC=C(N\C(=C2/C(O)=NC3=C2C=CC(=C3)C(O)=O)C2=CC=CC=C2)C=C1
- Reactions
- Nintedanib BIBF 1202
- BIBF 1202 BIBF 1202 glucuronide
- Nintedanib BIBF 1202
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.75569 predictedDeepCCS 1.0 (2019) [M+H]+ 221.86229 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.775 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9780901
- ChEMBL
- CHEMBL4099431
- ZINC
- ZINC000114707560
- Predicted Properties
Property Value Source Water Solubility 0.0418 mg/mL ALOGPS logP 3.05 ALOGPS logP -0.46 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) -8.1 Chemaxon pKa (Strongest Basic) 15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.71 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 155.08 m3·mol-1 Chemaxon Polarizability 57.52 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