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

ID: ALA2262113

Chembl Id: CHEMBL2262113

PubChem CID: 76326607

Max Phase: Preclinical

Molecular Formula: C21H24N2O5S

Molecular Weight: 416.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(C2=CC(c3cc(OC)c(OC)c(OC)c3)NC(=S)N2)c1

Standard InChI:  InChI=1S/C21H24N2O5S/c1-24-13-6-7-17(25-2)14(10-13)16-11-15(22-21(29)23-16)12-8-18(26-3)20(28-5)19(9-12)27-4/h6-11,15H,1-5H3,(H2,22,23,29)

Standard InChI Key:  BDIXGRQXIAJNGM-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: 416.50Molecular Weight (Monoisotopic): 416.1406AlogP: 3.29#Rotatable Bonds: 7
Polar Surface Area: 70.21Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.81CX Basic pKa: CX LogP: 2.54CX LogD: 2.54
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -0.05

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