5-Methoxy-N-(4-methoxybenzyl)-2,3-naphthalimide

ID: ALA4464070

Chembl Id: CHEMBL4464070

PubChem CID: 155529887

Max Phase: Preclinical

Molecular Formula: C21H17NO4

Molecular Weight: 347.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1

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

Standard InChI Key:  FIYNDGIWJHMDTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464070

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 347.37

Molecular Weight (Monoisotopic): 347.1158

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np 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

Source(1):

• Scientific Literature