US8530490, 53

ID: ALA3664434

Chembl Id: CHEMBL3664434

PubChem CID: 67022050

Max Phase: Preclinical

Molecular Formula: C18H22F3N3O6S

Molecular Weight: 465.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)(F)F)c1

Standard InChI:  InChI=1S/C18H22F3N3O6S/c1-13(14-4-2-5-15(10-14)30-11-18(19,20)21)23-31(27,28)9-3-8-29-12-24-7-6-16(25)22-17(24)26/h2,4-7,10,13,23H,3,8-9,11-12H2,1H3,(H,22,25,26)/t13-/m1/s1

Standard InChI Key:  RLPKPOTVUHOBAJ-CYBMUJFWSA-N

Associated Targets(Human)

DUT Tchem dUTP pyrophosphatase (446 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

Calculated Properties

Molecular Weight: 465.45Molecular Weight (Monoisotopic): 465.1181AlogP: 1.52#Rotatable Bonds: 11
Polar Surface Area: 119.49Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.69CX Basic pKa: CX LogP: 1.10CX LogD: 1.10
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.49Np Likeness Score: -1.46

References

1.  (2013)  Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, 
2.  (2014)  Anti-tumor effect potentiator, 

Source

Source(1):