ID: ALA4572568

Max Phase: Preclinical

Molecular Formula: C18H15N3O3

Molecular Weight: 321.34

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C=CCOc1ccc2c(Nc3cccc([N+](=O)[O-])c3)ccnc2c1

Standard InChI:  InChI=1S/C18H15N3O3/c1-2-10-24-15-6-7-16-17(8-9-19-18(16)12-15)20-13-4-3-5-14(11-13)21(22)23/h2-9,11-12H,1,10H2,(H,19,20)

Standard InChI Key:  HMIGGQHCDZPBNT-UHFFFAOYSA-N

Associated Targets(Human)

NCI-H1650 1118 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

RKO 1376 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A2780 11979 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BGC-823 3035 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HeLa 62764 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: 321.34Molecular Weight (Monoisotopic): 321.1113AlogP: 4.45#Rotatable Bonds: 6
Polar Surface Area: 77.29Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.63CX LogP: 4.08CX LogD: 3.69
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.41Np Likeness Score: -1.33

References

1. Su T, Zhu J, Sun R, Zhang H, Huang Q, Zhang X, Du R, Qiu L, Cao R..  (2019)  Design, synthesis and biological evaluation of new quinoline derivatives as potential antitumor agents.,  178  [PMID:31181480] [10.1016/j.ejmech.2019.05.088]

Source