ID: ALA4636361

Max Phase: Preclinical

Molecular Formula: C28H27F2N5O5S

Molecular Weight: 583.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(N2CCN(CC(=O)Nc3nc4c(F)cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C28H27F2N5O5S/c1-14-11-34(9-8-33(14)13-21(36)31-28-32-22-18(29)4-3-5-20(22)41-28)24-19(30)10-16-23(26(24)40-2)35(15-6-7-15)12-17(25(16)37)27(38)39/h3-5,10,12,14-15H,6-9,11,13H2,1-2H3,(H,38,39)(H,31,32,36)

Standard InChI Key:  KGRFVKWRZIIAPS-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: 583.62

Molecular Weight (Monoisotopic): 583.1701

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 117.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.54

CX Basic pKa: 4.43

CX LogP: 3.84

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.46

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]

Source

Source(1):

• Scientific Literature