6-(3,5-Dimethyl-phenylsulfanyl)-5-isopropyl-1-propoxy-1H-pyrimidine-2,4-dione

ID: ALA76986

Chembl Id: CHEMBL76986

PubChem CID: 466628

Max Phase: Preclinical

Molecular Formula: C18H24N2O3S

Molecular Weight: 348.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCOn1c(Sc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C18H24N2O3S/c1-6-7-23-20-17(15(11(2)3)16(21)19-18(20)22)24-14-9-12(4)8-13(5)10-14/h8-11H,6-7H2,1-5H3,(H,19,21,22)

Standard InChI Key:  MCGROHSXZUTEGF-UHFFFAOYSA-N

Associated Targets(Human)

CEM-SS (2428 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Avian myeloblastosis virus (26 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: 348.47Molecular Weight (Monoisotopic): 348.1508AlogP: 3.27#Rotatable Bonds: 6
Polar Surface Area: 64.09Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.50CX Basic pKa: CX LogP: 4.97CX LogD: 4.96
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: -0.60

References

1. Kim DK, Gam J, Kim YW, Lim J, Kim HT, Kim KH..  (1997)  Synthesis and anti-HIV-1 activity of a series of 1-alkoxy-5-alkyl-6-(arylthio)uracils.,  40  (15): [PMID:9240351] [10.1021/jm9607921]

Source