1-cyclopropyl-6-fluoro-8-methoxy-7-(piperidin-1-yl)-3-(thiazolidine-3-carbonyl)quinolin-4(1H)-one

ID: ALA5280084

Max Phase: Preclinical

Molecular Formula: C22H26FN3O3S

Molecular Weight: 431.53

Names and Identifiers

Canonical SMILES:  COc1c(N2CCCCC2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12

Standard InChI:  InChI=1S/C22H26FN3O3S/c1-29-21-18-15(11-17(23)19(21)24-7-3-2-4-8-24)20(27)16(12-26(18)14-5-6-14)22(28)25-9-10-30-13-25/h11-12,14H,2-10,13H2,1H3

Standard InChI Key:  MBMHZNAUIHOFSP-UHFFFAOYSA-N

Molfile:  

 
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    3.8662    0.4929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8467    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5280084

   ---

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: 431.53

Molecular Weight (Monoisotopic): 431.1679

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 54.78

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.74

Np Likeness Score: -1.00

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