9-(6-(dimethylamino)pyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one

ID: ALA4475823

PubChem CID: 118087423

Max Phase: Preclinical

Molecular Formula: C26H19F3N4O

Molecular Weight: 460.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1

Standard InChI:  InChI=1S/C26H19F3N4O/c1-32(2)23-10-7-17(14-31-23)16-6-9-22-21(12-16)25-18(15-30-22)8-11-24(34)33(25)20-5-3-4-19(13-20)26(27,28)29/h3-15H,1-2H3

Standard InChI Key:  ZSUQUJXUAVOABB-UHFFFAOYSA-N

Molfile:  

 
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   21.4767   -4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3400   -1.3099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6303   -0.9080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2545   -4.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2557   -4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5487   -3.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5505   -5.3819    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:

   

   ALA4475823

   9-[6-(Dimethylamino)pyridin-3-yl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

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: 460.46

Molecular Weight (Monoisotopic): 460.1511

AlogP: 5.69

#Rotatable Bonds: 3

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 5.29

CX LogD: 5.27

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.38

References

1. Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W..  (2019)  Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent.,  175  [PMID:31082764] [10.1016/j.ejmech.2019.04.048]

Source

Source(1):

• Scientific Literature