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

ID: ALA4582016

Chembl Id: CHEMBL4582016

PubChem CID: 155553921

Max Phase: Preclinical

Molecular Formula: C21H17NO3

Molecular Weight: 331.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O

Standard InChI:  InChI=1S/C21H17NO3/c1-3-13-7-4-5-9-18(13)22-20(23)16-11-14-8-6-10-19(25-2)15(14)12-17(16)21(22)24/h4-12H,3H2,1-2H3

Standard InChI Key:  XYDPBMFSRNEGBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4582016

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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: 331.37

Molecular Weight (Monoisotopic): 331.1208

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 25

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