FLUDARABINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01BB05

Structure
InChI Key HBUBKKRHXORPQB-FJFJXFQQSA-N
Smile Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12FN5O4
Molecular Weight 285.24
AlogP -1.84
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 139.54
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 20.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) -1.180 - EST
Henry's Law Constant 1.30E-22 atm-m3/mole EST
Atmospheric OH Rate Constant 2.38E-10 cm3/molecule-sec EST
Melting Point 260 deg C EXP
Water Solubility 3530 mg/L EST
Vapor Pressure 3.70E-15 mm Hg EST

Pharmacology

Primary Target
ribonucleotide reductase catalytic subunit M1
ribonucleotide reductase regulatory subunit M2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Phosphatase
- - - 500000-900000 -
Enzyme Transferase
- - - - 22.05-22.66
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -12.15--0.27
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 10400 -

Indications

Mesh Heading Maximum Phase Reference
Leukemia, Plasma Cell; Multiple Myeloma; Neoplasms, Plasma Cell Phase 2 ClinicalTrials
Immunologic Deficiency Syndromes Phase 2 ClinicalTrials
Leukemia; Leukemia, Myeloid; Leukemia, Myeloid, Acute Phase 2/Phase 3 ClinicalTrials
Immunologic Deficiency Syndromes Phase 2 ClinicalTrials

Related Entries

Scaffolds

Salt
UNKNOWN
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