ID: ALA4639915

Max Phase: Preclinical

Molecular Formula: C25H22Cl2FN5O4S

Molecular Weight: 578.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5c(Cl)ccc(Cl)c5s4)CC3)cc21

Standard InChI:  InChI=1S/C25H22Cl2FN5O4S/c1-2-32-11-14(24(36)37)22(35)13-9-17(28)19(10-18(13)32)33-7-5-31(6-8-33)12-20(34)29-25-30-21-15(26)3-4-16(27)23(21)38-25/h3-4,9-11H,2,5-8,12H2,1H3,(H,36,37)(H,29,30,34)

Standard InChI Key:  OTNJICGWDOGXPO-UHFFFAOYSA-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: 578.45

Molecular Weight (Monoisotopic): 577.0754

AlogP: 4.54

#Rotatable Bonds: 6

Polar Surface Area: 107.77

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.61

CX Basic pKa: 4.39

CX LogP: 4.57

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.96

References

1. 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]

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