N-(2-(2-(6-methoxyquinolin-4-yl)ethyl)-trans-1,3-dioxan-5-yl)-4-(trifluoromethyl)benzamide

ID: ALA4759488

PubChem CID: 162657885

Max Phase: Preclinical

Molecular Formula: C24H23F3N2O4

Molecular Weight: 460.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO3)c2c1

Standard InChI:  InChI=1S/C24H23F3N2O4/c1-31-19-7-8-21-20(12-19)15(10-11-28-21)4-9-22-32-13-18(14-33-22)29-23(30)16-2-5-17(6-3-16)24(25,26)27/h2-3,5-8,10-12,18,22H,4,9,13-14H2,1H3,(H,29,30)/t18-,22-

Standard InChI Key:  PJZQINKXMBEZCJ-LBZQVFOQSA-N

Molfile:  

 
     RDKit          2D

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    8.5380  -17.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0845  -20.1120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759488

   ---

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: 460.45

Molecular Weight (Monoisotopic): 460.1610

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.22

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.65

References

1. Lu Y,Papa JL,Nolan S,English A,Seffernick JT,Shkolnikov N,Powell J,Lindert S,Wozniak DJ,Yalowich J,Mitton-Fry MJ.  (2020)  Dioxane-Linked Amide Derivatives as Novel Bacterial Topoisomerase Inhibitors against Gram-Positive Staphylococcus aureus.,  11  (12): [PMID:33335666] [10.1021/acsmedchemlett.0c00428]

Source

Source(1):

• Scientific Literature