ID: ALA5274532

Max Phase: Preclinical

Molecular Formula: C24H23FN6O4

Molecular Weight: 478.48

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C24H23FN6O4/c25-20-11-18-21(12-22(20)29-9-7-26-8-10-29)30(16-5-6-16)14-19(23(18)32)24(33)28-27-13-15-1-3-17(4-2-15)31(34)35/h1-4,11-14,16,26H,5-10H2,(H,28,33)/b27-13+

Standard InChI Key:  JEQLIOMJPNELON-UVHMKAGCSA-N

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

Properties

Molecular Weight: 478.48

Molecular Weight (Monoisotopic): 478.1765

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 121.87

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 8.67

CX LogP: 2.83

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.57

References

1. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

2. 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