2-amino-5-(2-(dimethylamino)ethyl)-8,9-dimethoxydibenzo[c,h][1,6]naphthyridin-6(5H)-one

ID: ALA5178685

PubChem CID: 10363113

Max Phase: Preclinical

Molecular Formula: C22H24N4O3

Molecular Weight: 392.46

Names and Identifiers

Canonical SMILES:  COc1cc2c(=O)n(CCN(C)C)c3c4ccc(N)cc4ncc3c2cc1OC

Standard InChI:  InChI=1S/C22H24N4O3/c1-25(2)7-8-26-21-14-6-5-13(23)9-18(14)24-12-17(21)15-10-19(28-3)20(29-4)11-16(15)22(26)27/h5-6,9-12H,7-8,23H2,1-4H3

Standard InChI Key:  ZQZUTLHKODWHQW-UHFFFAOYSA-N

Molfile:  

 
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    1.7860   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5178685

   2-Amino-5-[2-(dimethylamino)ethyl]-8,9-dimethoxyisoquinolino[4,3-c]quinolin-6-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.46

Molecular Weight (Monoisotopic): 392.1848

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 82.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.15

CX LogP: 1.64

CX LogD: 0.81

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.65

References

1. Talukdar A, Kundu B, Sarkar D, Goon S, Mondal MA..  (2022)  Topoisomerase I inhibitors: Challenges, progress and the road ahead.,  236  [PMID:35413618] [10.1016/j.ejmech.2022.114304]

Source

Source(1):

• Scientific Literature