ID: ALA4205503

Max Phase: Preclinical

Molecular Formula: C26H23FN6O6S

Molecular Weight: 566.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1

Standard InChI:  InChI=1S/C26H23FN6O6S/c27-18-10-16-20(32(14-1-2-14)12-17(24(16)35)25(36)37)11-21(18)31-7-5-30(6-8-31)13-23(34)29-26-28-19-4-3-15(33(38)39)9-22(19)40-26/h3-4,9-12,14H,1-2,5-8,13H2,(H,36,37)(H,28,29,34)

Standard InChI Key:  BWUJKTVYTPKYHW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 566.57

Molecular Weight (Monoisotopic): 566.1384

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 150.91

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.59

CX Basic pKa: 4.33

CX LogP: 3.42

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -2.01

References

1. Zhang GF, Liu X, Zhang S, Pan B, Liu ML..  (2018)  Ciprofloxacin derivatives and their antibacterial activities.,  146  [PMID:29407984] [10.1016/j.ejmech.2018.01.078]

2. Suaifan GARY, Mohammed AAM..  (2019)  Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?,  27  (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038]

3. Gao F, Wang P, Yang H, Miao Q, Ma L, Lu G..  (2018)  Recent developments of quinolone-based derivatives and their activities against Escherichia coli.,  157  [PMID:30193220] [10.1016/j.ejmech.2018.08.095]

Source

Source(1):

• Scientific Literature