ID: ALA4206722

Max Phase: Preclinical

Molecular Formula: C26H23ClFN5O4S

Molecular Weight: 556.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc(Cl)cc2s1

Standard InChI:  InChI=1S/C26H23ClFN5O4S/c27-14-1-4-19-22(9-14)38-26(29-19)30-23(34)13-31-5-7-32(8-6-31)21-11-20-16(10-18(21)28)24(35)17(25(36)37)12-33(20)15-2-3-15/h1,4,9-12,15H,2-3,5-8,13H2,(H,36,37)(H,29,30,34)

Standard InChI Key:  RPBYCVCIDNFRHP-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: 556.02

Molecular Weight (Monoisotopic): 555.1143

AlogP: 4.20

#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: 4.42

CX LogP: 4.06

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.99

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