ID: ALA362900

Max Phase: Preclinical

Molecular Formula: C20H20FN3O5

Molecular Weight: 401.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(Oc3cccc(NC(C)=O)c3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C20H20FN3O5/c1-12(25)22-10-17-11-24(20(27)29-17)15-6-7-19(18(21)9-15)28-16-5-3-4-14(8-16)23-13(2)26/h3-9,17H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1

Standard InChI Key:  ANYCAHFSUURYRJ-KRWDZBQOSA-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: 401.39

Molecular Weight (Monoisotopic): 401.1387

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.61

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