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

ID: ALA4865552

Chembl Id: CHEMBL4865552

PubChem CID: 164625546

Max Phase: Preclinical

Molecular Formula: C19H15FN4O4

Molecular Weight: 382.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H15FN4O4/c1-10(25)22-8-17-18-24(19(26)28-17)9-12-4-14(15(20)5-16(12)27-18)11-2-3-13(6-21)23-7-11/h2-5,7,17-18H,8-9H2,1H3,(H,22,25)/t17-,18-/m0/s1

Standard InChI Key:  BTKRYFYNWYZUAN-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA4865552

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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: 382.35

Molecular Weight (Monoisotopic): 382.1077

AlogP: 1.93

#Rotatable Bonds: 3

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.41

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: -0.62

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