ID: ALA4562509

Max Phase: Preclinical

Molecular Formula: C21H11Cl3F3N3O3

Molecular Weight: 516.69

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F

Standard InChI:  InChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3

Standard InChI Key:  WMFBXKZFGHSRHI-UHFFFAOYSA-N

Associated Targets(Human)

Dihydroorotate dehydrogenase 2737 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Yellow fever virus 1530 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

West Nile virus 623 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dengue virus 413 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Western equine encephalitis virus 28 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vesicular stomatitis virus 4460 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

dengue virus type 2 2400 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 516.69Molecular Weight (Monoisotopic): 514.9818AlogP: 6.96#Rotatable Bonds: 4
Polar Surface Area: 70.15Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 0.37CX LogP: 6.64CX LogD: 6.64
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.27Np Likeness Score: -1.55

References

1. Boschi D, Pippione AC, Sainas S, Lolli ML..  (2019)  Dihydroorotate dehydrogenase inhibitors in anti-infective drug research.,  183  [PMID:31557612] [10.1016/j.ejmech.2019.111681]
2. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source