6-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione

ID: ALA2262111

Chembl Id: CHEMBL2262111

PubChem CID: 76323052

Max Phase: Preclinical

Molecular Formula: C19H20N2O3S

Molecular Weight: 356.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C=C(c3cc(OC)ccc3OC)NC(=S)N2)cc1

Standard InChI:  InChI=1S/C19H20N2O3S/c1-22-13-6-4-12(5-7-13)16-11-17(21-19(25)20-16)15-10-14(23-2)8-9-18(15)24-3/h4-11,16H,1-3H3,(H2,20,21,25)

Standard InChI Key:  GZYMFWVQIXJPCK-UHFFFAOYSA-N

Associated Targets(non-human)

B16 (5829 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Giardia intestinalis (1290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma lewisi (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania tarentolae (58 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: 356.45Molecular Weight (Monoisotopic): 356.1195AlogP: 3.27#Rotatable Bonds: 5
Polar Surface Area: 51.75Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.81CX Basic pKa: CX LogP: 2.85CX LogD: 2.85
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.80Np Likeness Score: -0.18

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]

Source