7-fluoro-5-(2-(4-(((3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl)amino)piperidin-1-yl)ethyl)isoxazolo[3,4-c]quinolin-4(5H)-one

ID: ALA5286715

Max Phase: Preclinical

Molecular Formula: C25H25FN6O4

Molecular Weight: 492.51

Names and Identifiers

Canonical SMILES:  O=C1COc2ccc(CNC3CCN(CCn4c(=O)c5nocc5c5ccc(F)cc54)CC3)nc2N1

Standard InChI:  InChI=1S/C25H25FN6O4/c26-15-1-3-18-19-13-36-30-23(19)25(34)32(20(18)11-15)10-9-31-7-5-16(6-8-31)27-12-17-2-4-21-24(28-17)29-22(33)14-35-21/h1-4,11,13,16,27H,5-10,12,14H2,(H,28,29,33)

Standard InChI Key:  YQXAYIPPIHWCKZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286715

   ---

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: 492.51

Molecular Weight (Monoisotopic): 492.1921

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 114.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.06

CX Basic pKa: 8.27

CX LogP: 1.12

CX LogD: 0.19

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.17

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature