ID: ALA1328892

Max Phase: Preclinical

Molecular Formula: C19H13ClN2O4

Molecular Weight: 368.78

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)

Standard InChI Key:  NZNBAVDKVCPHSF-UHFFFAOYSA-N

Associated Targets(Human)

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mothers against decapentaplegic homolog 3 68039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-lactamase 217 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-lactamase 551 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta Lactamase 819 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: 368.78Molecular Weight (Monoisotopic): 368.0564AlogP: 3.36#Rotatable Bonds: 4
Polar Surface Area: 90.47Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.58CX Basic pKa: CX LogP: 3.21CX LogD: -0.14
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.69Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):