ID: ALA427150

Max Phase: Preclinical

Molecular Formula: C22H23FN4O4S

Molecular Weight: 458.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](C/N=C(/S)NC4CC4)OC3=O)cc2F)cc1

Standard InChI:  InChI=1S/C22H23FN4O4S/c1-13(28)25-14-4-7-17(8-5-14)30-20-9-6-16(10-19(20)23)27-12-18(31-22(27)29)11-24-21(32)26-15-2-3-15/h4-10,15,18H,2-3,11-12H2,1H3,(H,25,28)(H2,24,26,32)/t18-/m0/s1

Standard InChI Key:  FRHCJMIMFVKQKE-SFHVURJKSA-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: 458.52

Molecular Weight (Monoisotopic): 458.1424

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 92.26

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.01

CX Basic pKa: 14.04

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.28

References

1. Arora V, Salunkhe MM, Sinha N, Sinha RK, Jain S..  (2004)  Synthesis and antibacterial activity of some aryloxy/thioaryloxy oxazolidinone derivatives.,  14  (18): [PMID:15324881] [10.1016/j.bmcl.2004.06.096]

Source

Source(1):

• Scientific Literature