Metabolite Losartan carboxaldehyde
- Name
- Losartan carboxaldehyde
- Description
- Not Available
- Structure
Structure for Losartan carboxaldehyde
- Synonyms
- Not Available
- External IDs
- DUP-167 / E-3179 / EXP-3179
- UNII
- KJ52CU0VV6
- CAS number
- 114798-36-6
- Weight
- Average: 420.895
Monoisotopic: 420.146537031 - Chemical Formula
- C22H21ClN6O
- InChI Key
- FQZSMTSTFMNWQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)
- IUPAC Name
- 2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carbaldehyde
- SMILES
- [H]C(=O)C1=C(Cl)N=C(CCCC)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.3951547 predictedDarkChem Lite v0.1.0 [M-H]- 193.58025 predictedDeepCCS 1.0 (2019) [M+H]+ 212.0011547 predictedDarkChem Lite v0.1.0 [M+H]+ 195.93825 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.1286547 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.69379 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013846
- ChemSpider
- 7978026
- BindingDB
- 50211282
- ChEMBL
- CHEMBL308493
- ZINC
- ZINC000001552042
- Predicted Properties
Property Value Source Water Solubility 0.00317 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.69 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.24 Chemaxon pKa (Strongest Basic) 2.83 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.35 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 131.62 m3·mol-1 Chemaxon Polarizability 44.28 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon