ID: ALA2092757

Max Phase: Preclinical

Molecular Formula: C10H12N4O5

Molecular Weight: 268.23

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7+,10-/m1/s1

Standard InChI Key:  UGQMRVRMYYASKQ-UHTZMRCNSA-N

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 268.23Molecular Weight (Monoisotopic): 268.0808AlogP: -1.86#Rotatable Bonds: 2
Polar Surface Area: 133.75Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.61CX Basic pKa: 0.66CX LogP: -1.57CX LogD: -1.57
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.50Np Likeness Score: 1.15

References

1. Lin TS, Cheng JC, Ishiguro K, Sartorelli AC..  (1985)  Purine and 8-substituted purine arabinofuranosyl and ribofuranosyl nucleoside derivatives as potential inducers of the differentiation of the Friend erythroleukemia.,  28  (10): [PMID:3862866] [10.1021/jm00148a018]

Source