1-ethyl-6-fluoro-7-(4-((5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5270838

Chembl Id: CHEMBL5270838

Max Phase: Preclinical

Molecular Formula: C26H26FN5O5

Molecular Weight: 507.52

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5cccc(OC)c5)o4)CC3)cc21

Standard InChI:  InChI=1S/C26H26FN5O5/c1-3-31-14-19(26(34)35)24(33)18-12-20(27)22(13-21(18)31)32-9-7-30(8-10-32)15-23-28-29-25(37-23)16-5-4-6-17(11-16)36-2/h4-6,11-14H,3,7-10,15H2,1-2H3,(H,34,35)

Standard InChI Key:  XSSFALFWZDZTNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270838

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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: 507.52

Molecular Weight (Monoisotopic): 507.1918

AlogP: 3.24

#Rotatable Bonds: 7

Polar Surface Area: 113.93

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.68

CX Basic pKa: 4.86

CX LogP: 2.09

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.55

References

1. Verma SK, Verma R, Kumar KSS, Banjare L, Shaik AB, Bhandare RR, Rakesh KP, Rangappa KS..  (2021)  A key review on oxadiazole analogs as potential methicillin-resistant Staphylococcus aureus (MRSA) activity: Structure-activity relationship studies.,  219  [PMID:33878562] [10.1016/j.ejmech.2021.113442]

2. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature