ID: ALA4777125

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O3

Molecular Weight: 381.82

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C=C(c1nc(-c2ccc(Cl)cc2)no1)C1(O)C(=O)N(CC)c2ccccc21

Standard InChI:  InChI=1S/C20H16ClN3O3/c1-3-24-16-7-5-4-6-15(16)20(26,19(24)25)12(2)18-22-17(23-27-18)13-8-10-14(21)11-9-13/h4-11,26H,2-3H2,1H3

Standard InChI Key:  ICQOWTGQZXNWPT-UHFFFAOYSA-N

Associated Targets(Human)

HFF-1 186 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypanosoma cruzi 99888 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Leishmania infantum 5912 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: 381.82Molecular Weight (Monoisotopic): 381.0880AlogP: 3.66#Rotatable Bonds: 4
Polar Surface Area: 79.46Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.90CX Basic pKa: CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.75Np Likeness Score: -1.14

References

1. Fernandes FS,Santos H,Lima SR,Conti C,Rodrigues MT,Zeoly LA,Ferreira LLG,Krogh R,Andricopulo AD,Coelho F.  (2020)  Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids.,  201  [PMID:32590115] [10.1016/j.ejmech.2020.112418]

Source