Structure

InChI Key ZSJLQEPLLKMAKR-YDEIVXIUSA-N
Smile CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N3O7
Molecular Weight 265.22
AlogP -2.89
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 151.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) -1.45E+00 - EXP
Henry's Law Constant 7.85E-22 atm-m3/mole EST
Atmospheric OH Rate Constant 1.08E-10 cm3/molecule-sec EST
Melting Point 115 deg C EXP
Water Solubility 5070 mg/L EST
Vapor Pressure 1.74E-12 mm Hg EST

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor DailyMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neuroendocrine Tumors 3 D018358 ClinicalTrials
Carcinoma 3 D002277 ClinicalTrials
Oligodendroglioma 2 D009837 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Brain Neoplasms 2 D001932 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Astrocytoma 2 D001254 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Investigations
100.0

Cross References

Resources Reference
CAS NUMBER 18883-66-4
ChEMBL CHEMBL1651906
DrugCentral 2483
EPA CompTox DTXSID90369855
FDA SRS 5W494URQ81
PubChem 23615975
SureChEMBL SCHEMBL444088