rac-N-(1-(3-(Cyclopropylmethoxy)phenyl)ethyl)-3-((2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)propane-1-sulfonamide

ID: ALA2057601

Chembl Id: CHEMBL2057601

PubChem CID: 53233170

Max Phase: Preclinical

Molecular Formula: C20H27N3O6S

Molecular Weight: 437.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1

Standard InChI:  InChI=1S/C20H27N3O6S/c1-15(17-4-2-5-18(12-17)29-13-16-6-7-16)22-30(26,27)11-3-10-28-14-23-9-8-19(24)21-20(23)25/h2,4-5,8-9,12,15-16,22H,3,6-7,10-11,13-14H2,1H3,(H,21,24,25)

Standard InChI Key:  RUTIJDIFSWFFMD-UHFFFAOYSA-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: 437.52Molecular Weight (Monoisotopic): 437.1621AlogP: 1.37#Rotatable Bonds: 12
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: 0.92CX LogD: 0.92
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.48Np Likeness Score: -1.20

References

1. Miyahara S, Miyakoshi H, Yokogawa T, Chong KT, Taguchi J, Muto T, Endoh K, Yano W, Wakasa T, Ueno H, Takao Y, Fujioka A, Hashimoto A, Itou K, Yamamura K, Nomura M, Nagasawa H, Shuto S, Fukuoka M..  (2012)  Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors.,  55  (7): [PMID:22339362] [10.1021/jm201628y]
2.  (2013)  Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, 
3.  (2014)  Anti-tumor effect potentiator,