ID: ALA4632725

Max Phase: Preclinical

Molecular Formula: C23H23FN4O5

Molecular Weight: 454.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/O)c4ccco4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C23H23FN4O5/c24-17-10-15-19(28(14-3-4-14)12-16(22(15)29)23(30)31)11-20(17)27-7-5-26(6-8-27)13-18(25-32)21-2-1-9-33-21/h1-2,9-12,14,32H,3-8,13H2,(H,30,31)/b25-18-

Standard InChI Key:  RGHPPYXTRUKBGB-BWAHOGKJSA-N

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

Properties

Molecular Weight: 454.46

Molecular Weight (Monoisotopic): 454.1652

AlogP: 2.77

#Rotatable Bonds: 6

Polar Surface Area: 111.51

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.61

CX Basic pKa: 4.78

CX LogP: 1.87

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.09

References

1. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

2. Gao C, Fan YL, Zhao F, Ren QC, Wu X, Chang L, Gao F..  (2018)  Quinolone derivatives and their activities against methicillin-resistant Staphylococcus aureus (MRSA).,  157  [PMID:30179746] [10.1016/j.ejmech.2018.08.061]

Source

Source(1):

• Scientific Literature