N-(((3S,3aS)-6-Fluoro-7-(6-(2-methyl-2H-1,2,3-triazol-4-yl)pyridin-3-yl)-1-oxo-3,3a-dihydro-1H,9H-benzo[e]oxazolo[4,3-b][1,3]oxazin-3-yl)methyl)acetamide

ID: ALA4848645

Chembl Id: CHEMBL4848645

PubChem CID: 164612701

Max Phase: Preclinical

Molecular Formula: C20H18FN7O4

Molecular Weight: 439.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(-c5nnn(C)n5)nc4)c(F)cc3O[C@@H]12

Standard InChI:  InChI=1S/C20H18FN7O4/c1-10(29)22-8-17-19-28(20(30)32-17)9-12-5-13(14(21)6-16(12)31-19)11-3-4-15(23-7-11)18-24-26-27(2)25-18/h3-7,17,19H,8-9H2,1-2H3,(H,22,29)/t17-,19-/m0/s1

Standard InChI Key:  GMNSLDDBHWUAJC-HKUYNNGSSA-N

Alternative Forms

1. Parent:

   

   ALA4848645

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.41

Molecular Weight (Monoisotopic): 439.1404

AlogP: 1.25

#Rotatable Bonds: 4

Polar Surface Area: 124.36

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.99

References

1. Wu Y, Wang B, Lu H, Zhao H, Yang B, Li L, Lu Y, Zhang D, Sun N, Huang H..  (2021)  Identification of Novel Tricyclic Benzo[1,3]oxazinyloxazolidinones as Potent Antibacterial Agents with Excellent Pharmacokinetic Profiles against Drug-Resistant Pathogens.,  64  (6.0): [PMID:33705128] [10.1021/acs.jmedchem.0c02153]

Source

Source(1):

• Scientific Literature