3-(1-Ethyl-1H-indol-3-yl)-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine

ID: ALA4066359

PubChem CID: 137632820

Max Phase: Preclinical

Molecular Formula: C29H23N3O

Molecular Weight: 429.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(-c2cc(-c3ccc(OC)cc3)c3c(cnc4ccccc43)n2)c2ccccc21

Standard InChI:  InChI=1S/C29H23N3O/c1-3-32-18-24(21-8-5-7-11-28(21)32)26-16-23(19-12-14-20(33-2)15-13-19)29-22-9-4-6-10-25(22)30-17-27(29)31-26/h4-18H,3H2,1-2H3

Standard InChI Key:  IULADXPHKPNSAH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4066359

   ---

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: 429.52

Molecular Weight (Monoisotopic): 429.1841

AlogP: 7.10

#Rotatable Bonds: 4

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.79

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