ID: ALA202885

Max Phase: Preclinical

Molecular Formula: C20H15ClN2OS

Molecular Weight: 366.87

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H15ClN2OS/c21-16-10-8-14(9-11-16)18-13-17(19-7-4-12-25-19)22-23(18)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2

Standard InChI Key:  JWGLGQHIGMBQRK-UHFFFAOYSA-N

Associated Targets(non-human)

West Nile virus 623 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BHK-21 725 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vero 26788 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

dengue virus type 1 258 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

Properties

Molecular Weight: 366.87Molecular Weight (Monoisotopic): 366.0594AlogP: 5.39#Rotatable Bonds: 3
Polar Surface Area: 32.67Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.27CX LogD: 5.27
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.61Np Likeness Score: -1.77

References

1. Goodell JR, Puig-Basagoiti F, Forshey BM, Shi PY, Ferguson DM..  (2006)  Identification of compounds with anti-West Nile Virus activity.,  49  (6): [PMID:16539402] [10.1021/jm051229y]
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