Avotaciclib sulfateProduct ingredient for Avotaciclib

Show full entry for Avotaciclib
Name
Avotaciclib sulfate
Drug Entry
Avotaciclib

Avotaciclib is under investigation in clinical trial NCT03579836 (Evaluation of Safety and Efficacy in BEY1107 in Monotherapy Gemcitabine Combination in Patient With Pancreatic Cancer).

See full entry for Avotaciclib
Accession Number
DBSALT003169
Structure
Similar Structures
Synonyms
Not Available
UNII
0M760UF9EV
CAS Number
1983984-04-8
Weight
Average: 379.35
Monoisotopic: 379.069887721
Chemical Formula
C13H13N7O5S
InChI Key
SOYPPDFOEBVLDG-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N7O.H2O4S/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9;1-5(2,3)4/h1-6,21H,(H2,14,16,19)(H2,15,17,20);(H2,1,2,3,4)
IUPAC Name
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol; sulfuric acid
SMILES
OS(O)(=O)=O.NC1=NC=CC(=N1)C1=NC(=C(O)C=C1)C1=NC(N)=NC=C1
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.417 mg/mLALOGPS
logP1.16ALOGPS
logP1.14Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.69Chemaxon
pKa (Strongest Basic)3.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area136.72 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.29 m3·mol-1Chemaxon
Polarizability28.17 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon