5-Methoxy-N-(2-methoxybenzyl)-2,3-naphthalimide

ID: ALA4560938

Chembl Id: CHEMBL4560938

PubChem CID: 155558374

Max Phase: Preclinical

Molecular Formula: C21H17NO4

Molecular Weight: 347.37

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O

Standard InChI:  InChI=1S/C21H17NO4/c1-25-18-8-4-3-6-14(18)12-22-20(23)16-10-13-7-5-9-19(26-2)15(13)11-17(16)21(22)24/h3-11H,12H2,1-2H3

Standard InChI Key:  UMYWICUHHMNZFM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4560938

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
acrB Acriflavine resistance protein B (1424 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

Calculated Properties

Molecular Weight: 347.37Molecular Weight (Monoisotopic): 347.1158AlogP: 3.65#Rotatable Bonds: 4
Polar Surface Area: 55.84Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.32CX LogD: 3.32
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.68Np Likeness Score: -0.54

References

1. Jin C, Alenazy R, Wang Y, Mowla R, Qin Y, Tan JQE, Modi ND, Gu X, Polyak SW, Venter H, Ma S..  (2019)  Design, synthesis and evaluation of a series of 5-methoxy-2,3-naphthalimide derivatives as AcrB inhibitors for the reversal of bacterial resistance.,  29  (7): [PMID:30755336] [10.1016/j.bmcl.2019.02.003]

Source