1-(4-Methoxyphenyl)-3-(naphthalen-1-yl)benzo[f][1,7]naphthyridine

ID: ALA4083938

PubChem CID: 137647266

Max Phase: Preclinical

Molecular Formula: C29H20N2O

Molecular Weight: 412.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3cccc4ccccc34)nc3cnc4ccccc4c23)cc1

Standard InChI:  InChI=1S/C29H20N2O/c1-32-21-15-13-20(14-16-21)25-17-27(23-11-6-8-19-7-2-3-9-22(19)23)31-28-18-30-26-12-5-4-10-24(26)29(25)28/h2-18H,1H3

Standard InChI Key:  RGDIYIIZEMEXHW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4083938

   ---

2. Parent:

   

   ALA4083938

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.49

Molecular Weight (Monoisotopic): 412.1576

AlogP: 7.28

#Rotatable Bonds: 3

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.50

References

1. Arepalli SK, Park B, Lee K, Jo H, Jun KY, Kwon Y, Kang JS, Jung JK, Lee H..  (2017)  Design, synthesis and biological evaluation of 1,3-diphenylbenzo[f][1,7]naphthyrdines.,  25  (20): [PMID:28870801] [10.1016/j.bmc.2017.08.030]

Source

Source(1):

• Scientific Literature