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4,6-bis(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione ID: ALA2262112
Max Phase: Preclinical
Molecular Formula: C20H22N2O4S
Molecular Weight: 386.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(OC)c(C2=CC(c3cc(OC)ccc3OC)NC(=S)N2)c1
Standard InChI: InChI=1S/C20H22N2O4S/c1-23-12-5-7-18(25-3)14(9-12)16-11-17(22-20(27)21-16)15-10-13(24-2)6-8-19(15)26-4/h5-11,16H,1-4H3,(H2,21,22,27)
Standard InChI Key: BQJHJPHEPSZCGL-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 386.47Molecular Weight (Monoisotopic): 386.1300AlogP: 3.28#Rotatable Bonds: 6Polar Surface Area: 60.98Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.81CX Basic pKa: CX LogP: 2.70CX LogD: 2.70Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.74Np Likeness Score: -0.15
References 1. Desta D, Sjoholm R, Lee L, Lee M, Dittenhafer K, Canche S, Babu B, Chavda S, Dewar C, Yanow S, Best AA, Lee M. (2011) Synthesis and antiprotozoal activity of 1,2,3,4-tetrahydro-2-thioxopyrimidine analogs of combretastatin A-4, 20 (3): [10.1007/s00044-010-9334-1 ]
