7-(4-Acetylpiperazin-1-yl)-1-cyclopropyl-N-(2-deoxy-D-glucopyranose-2-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA4798472

Chembl Id: CHEMBL4798472

PubChem CID: 155168130

Max Phase: Preclinical

Molecular Formula: C25H31FN4O8

Molecular Weight: 534.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cn3C2CC2)CC1

Standard InChI:  InChI=1S/C25H31FN4O8/c1-12(32)28-4-6-29(7-5-28)18-9-17-14(8-16(18)26)21(33)15(10-30(17)13-2-3-13)24(36)27-20-23(35)22(34)19(11-31)38-25(20)37/h8-10,13,19-20,22-23,25,31,34-35,37H,2-7,11H2,1H3,(H,27,36)/t19-,20-,22-,23-,25?/m1/s1

Standard InChI Key:  KLQUZWHMYPOYNN-QBHNJRKSSA-N

Alternative Forms

1. Parent:

   

   ALA4798472

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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: 534.54

Molecular Weight (Monoisotopic): 534.2126

AlogP: -1.33

#Rotatable Bonds: 5

Polar Surface Area: 164.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.48

CX Basic pKa: 0.34

CX LogP: -1.83

CX LogD: -1.83

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.11

References

1. Mohammed AAM,Suaifan GARY,Shehadeh MB,Okechukwu PN.  (2020)  Design, synthesis and antimicrobial evaluation of novel glycosylated-fluoroquinolones derivatives.,  202  [PMID:32623216] [10.1016/j.ejmech.2020.112513]

Source

Source(1):

• Scientific Literature