ID: ALA4646839

Max Phase: Preclinical

Molecular Formula: C25H23ClFN5O4S

Molecular Weight: 544.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(Cl)cc5s4)CC3)cc21

Standard InChI:  InChI=1S/C25H23ClFN5O4S/c1-2-31-12-16(24(35)36)23(34)15-10-17(27)20(11-19(15)31)32-7-5-30(6-8-32)13-22(33)29-25-28-18-4-3-14(26)9-21(18)37-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,28,29,33)

Standard InChI Key:  QQPHULXAISTRTN-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: 544.01

Molecular Weight (Monoisotopic): 543.1143

AlogP: 3.88

#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: 4.42

CX LogP: 3.96

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -2.17

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