3-amino-6,7-difluoro-2-nonylquinazolin-4(3H)-one

ID: ALA4513689

Chembl Id: CHEMBL4513689

PubChem CID: 155539040

Max Phase: Preclinical

Molecular Formula: C17H23F2N3O

Molecular Weight: 323.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCc1nc2cc(F)c(F)cc2c(=O)n1N

Standard InChI:  InChI=1S/C17H23F2N3O/c1-2-3-4-5-6-7-8-9-16-21-15-11-14(19)13(18)10-12(15)17(23)22(16)20/h10-11H,2-9,20H2,1H3

Standard InChI Key:  OCAUYEVFPSOXEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4513689

   ---

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: 323.39

Molecular Weight (Monoisotopic): 323.1809

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.14

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.05

References

1. Soheili V, Tajani AS, Ghodsi R, Bazzaz BSF..  (2019)  Anti-PqsR compounds as next-generation antibacterial agents against Pseudomonas aeruginosa: A review.,  172  [PMID:30939351] [10.1016/j.ejmech.2019.03.049]

Source

Source(1):

• Scientific Literature