ID: ALA4634487

Max Phase: Preclinical

Molecular Formula: C27H26FN5O4S

Molecular Weight: 535.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2nc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1

Standard InChI:  InChI=1S/C27H26FN5O4S/c1-15-2-5-20-23(10-15)38-27(29-20)30-24(34)14-31-6-8-32(9-7-31)22-12-21-17(11-19(22)28)25(35)18(26(36)37)13-33(21)16-3-4-16/h2,5,10-13,16H,3-4,6-9,14H2,1H3,(H,36,37)(H,29,30,34)

Standard InChI Key:  XYVDPEBVRCPGSY-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: 535.60

Molecular Weight (Monoisotopic): 535.1690

AlogP: 3.85

#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: 5.60

CX Basic pKa: 4.45

CX LogP: 3.96

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.92

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