ID: ALA388954

Max Phase: Preclinical

Molecular Formula: C13H10ClNO2

Molecular Weight: 247.68

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1ccc(O)cc1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C13H10ClNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8,16H,(H,15,17)

Standard InChI Key:  APOGTMQMBZUWJY-UHFFFAOYSA-N

Associated Targets(non-human)

Bacillus subtilis 32866 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus ficuum 42 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus parasiticus 296 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: 247.68Molecular Weight (Monoisotopic): 247.0400AlogP: 3.30#Rotatable Bonds: 2
Polar Surface Area: 49.33Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.44CX Basic pKa: CX LogP: 3.37CX LogD: 3.36
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.80Np Likeness Score: -1.36

References

1. Kumar A, Narasimhan B, Kumar D..  (2007)  Synthesis, antimicrobial, and QSAR studies of substituted benzamides.,  15  (12): [PMID:17428669] [10.1016/j.bmc.2007.03.074]

Source