ID: ALA425233

Max Phase: Preclinical

Molecular Formula: C22H14FN3O2S

Molecular Weight: 403.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4ncccc34)cc1n2C1CC1

Standard InChI:  InChI=1S/C22H14FN3O2S/c23-16-9-15-18(10-14(16)12-3-1-5-17-13(12)4-2-8-24-17)26(11-6-7-11)22-19(20(15)27)21(28)25-29-22/h1-5,8-11H,6-7H2,(H,25,28)

Standard InChI Key:  NEFCURATNRXWIJ-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: 403.44

Molecular Weight (Monoisotopic): 403.0791

AlogP: 4.59

#Rotatable Bonds: 2

Polar Surface Area: 67.75

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.93

CX Basic pKa: 4.19

CX LogP: 3.51

CX LogD: 2.99

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.60

References

1. Wiles JA, Song Y, Wang Q, Lucien E, Hashimoto A, Cheng J, Marlor CW, Ou Y, Podos SD, Thanassi JA, Thoma CL, Deshpande M, Pucci MJ, Bradbury BJ..  (2006)  Biological evaluation of isothiazoloquinolones containing aromatic heterocycles at the 7-position: In vitro activity of a series of potent antibacterial agents that are effective against methicillin-resistant Staphylococcus aureus.,  16  (5): [PMID:16337789] [10.1016/j.bmcl.2005.11.064]

Source

Source(1):

• Scientific Literature