ID: ALA609815

Max Phase: Preclinical

Molecular Formula: C13H16N4O6S

Molecular Weight: 356.36

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H16N4O6S/c1-22-8(19)4-24-12-6-2-16-17(11(6)14-5-15-12)13-10(21)9(20)7(3-18)23-13/h2,5,7,9-10,13,18,20-21H,3-4H2,1H3/t7-,9-,10-,13?/m1/s1

Standard InChI Key:  SEFFYQFTWCTCGT-RJNFYWFKSA-N

Associated Targets(non-human)

Eimeria tenella 990 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Gallus gallus 1187 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 356.36Molecular Weight (Monoisotopic): 356.0791AlogP: -1.30#Rotatable Bonds: 5
Polar Surface Area: 139.82Molecular Species: NEUTRALHBA: 11HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.42CX Basic pKa: 2.05CX LogP: -1.38CX LogD: -1.38
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.34Np Likeness Score: -0.28

References

1. Krenitsky TA, Rideout JL, Koszalka GW, Inmon RB, Chao EY, Elion GB, Latter VS, Williams RB..  (1982)  Pyrazolo[3,4-d]pyrimidine ribonucleosides as anticoccidials. 1. Synthesis and activity of some nucleosides of purines and 4-(alkylthio)pyrazolo[3,4-d]pyrimidines.,  25  (1): [PMID:7086819] [10.1021/jm00343a007]

Source