Metabolite N-desmethyl vandetanib
- Name
- N-desmethyl vandetanib
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- K4I43R5TNP
- CAS number
- Not Available
- Weight
- Average: 461.327
Monoisotopic: 460.09101682 - Chemical Formula
- C21H22BrFN4O2
- InChI Key
- HTCPERSEGREUFC-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)
- IUPAC Name
- N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(piperidin-4-yl)methoxy]quinazolin-4-amine
- SMILES
- COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
- Reactions
- Vandetanib N-desmethyl vandetanib
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.7773371 predictedDarkChem Lite v0.1.0 [M-H]- 193.49315 predictedDeepCCS 1.0 (2019) [M+H]+ 202.8924371 predictedDarkChem Lite v0.1.0 [M+H]+ 195.85115 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.8097371 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.67802 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060835
- ChemSpider
- 4486210
- BindingDB
- 4675
- ZINC
- ZINC000008582008
- Predicted Properties
Property Value Source Water Solubility 0.00517 mg/mL ALOGPS logP 4.31 ALOGPS logP 4.16 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.35 Chemaxon pKa (Strongest Basic) 10.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 68.3 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 113.34 m3·mol-1 Chemaxon Polarizability 44.59 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