Metabolite BIBR0951/M2
- Name
- BIBR0951/M2
- Description
- Not Available
- Structure
Structure for BIBR0951/M2
- Synonyms
- Not Available
- UNII
- KJ4EH9410G
- CAS number
- Not Available
- Weight
- Average: 499.575
Monoisotopic: 499.233187822 - Chemical Formula
- C27H29N7O3
- InChI Key
- BGLLICFSSKPUMR-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
- IUPAC Name
- ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
- SMILES
- CCOC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC1=CC=C(C=C1)C(N)=N)=N2)C1=NC=CC=C1
- Reactions
- Dabigatran etexilate BIBR0951/M2
- BIBR0951/M2 Dabigatran
- Dabigatran Dabigatran M400
- Dabigatran BIBR1151/M324
- Dabigatran Dabigatran M486
- Dabigatran Dabigatran M355
- Dabigatran Dabigatran 1-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 2-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 3-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 4-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M690
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M486-2
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M636
- BIBR0951/M2 Dabigatran
- Dabigatran etexilate BIBR0951/M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 249.4685101 predictedDarkChem Lite v0.1.0 [M-H]- 209.52322 predictedDeepCCS 1.0 (2019) [M+H]+ 250.4729101 predictedDarkChem Lite v0.1.0 [M+H]+ 211.9188 predictedDeepCCS 1.0 (2019) [M+Na]+ 248.9254101 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.83131 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 394062
- BindingDB
- 50403047
- ChEMBL
- CHEMBL1231568
- ZINC
- ZINC000002043398
- PDBe Ligand
- C24
- Predicted Properties
Property Value Source Water Solubility 0.0512 mg/mL ALOGPS logP 3.09 ALOGPS logP 2.22 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 18.16 Chemaxon pKa (Strongest Basic) 12.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 139.22 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 152.78 m3·mol-1 Chemaxon Polarizability 55.51 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