1,3-Bis(4-methoxyphenyl)benzo[f][1,7]naphthyridine

ID: ALA4083998

PubChem CID: 137646311

Max Phase: Preclinical

Molecular Formula: C26H20N2O2

Molecular Weight: 392.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(cnc4ccccc43)n2)cc1

Standard InChI:  InChI=1S/C26H20N2O2/c1-29-19-11-7-17(8-12-19)22-15-24(18-9-13-20(30-2)14-10-18)28-25-16-27-23-6-4-3-5-21(23)26(22)25/h3-16H,1-2H3

Standard InChI Key:  ZRCIIXHDGJQZJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.7270   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7851   -3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8475   -3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4083998

   ---

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: 392.46

Molecular Weight (Monoisotopic): 392.1525

AlogP: 6.13

#Rotatable Bonds: 4

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.34

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