Metabolite Dabigatran M400

Name
Dabigatran M400
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
L3MH0FF4YN
CAS number
Not Available
Weight
Average: 399.458
Monoisotopic: 399.180758324
Chemical Formula
C22H21N7O
InChI Key
PCUHMXXHLDGABI-UHFFFAOYSA-N
InChI
InChI=1S/C22H21N7O/c1-29-18-10-7-15(22(30)28-19-4-2-3-11-25-19)12-17(18)27-20(29)13-26-16-8-5-14(6-9-16)21(23)24/h2-12,26H,13H2,1H3,(H3,23,24)(H,25,28,30)
IUPAC Name
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-1,3-benzodiazole-5-carboxamide
SMILES
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)NC1=NC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0009800000-0a4fd968721aa82d8b98
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0293000000-24d6c97a5e67310b921e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009100000-ad4ea9e15890cdc74e82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02k9-0089000000-028b8893432515b5940a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0895200000-7e9504d22f3fd7be1962
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9283000000-a7b3c4e977b183ba2db9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.09808
predicted
DeepCCS 1.0 (2019)
[M+H]+193.45609
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.01802
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0733 mg/mLALOGPS
logP2.35ALOGPS
logP2Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.28Chemaxon
pKa (Strongest Basic)12.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area121.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity129.36 m3·mol-1Chemaxon
Polarizability43.79 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon