ID: ALA4210385

Max Phase: Preclinical

Molecular Formula: C26H22Cl2FN5O4S

Molecular Weight: 590.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2c(Cl)ccc(Cl)c2s1

Standard InChI:  InChI=1S/C26H22Cl2FN5O4S/c27-16-3-4-17(28)24-22(16)31-26(39-24)30-21(35)12-32-5-7-33(8-6-32)20-10-19-14(9-18(20)29)23(36)15(25(37)38)11-34(19)13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2,(H,37,38)(H,30,31,35)

Standard InChI Key:  BLZADXJYKVUAMF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 590.46

Molecular Weight (Monoisotopic): 589.0754

AlogP: 4.85

#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: 4.39

CX LogP: 4.67

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.79

References

1. Zhang GF, Liu X, Zhang S, Pan B, Liu ML..  (2018)  Ciprofloxacin derivatives and their antibacterial activities.,  146  [PMID:29407984] [10.1016/j.ejmech.2018.01.078]

2. 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]

3. 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