ID: ALA4558236

Max Phase: Preclinical

Molecular Formula: C19H23F2N3O

Molecular Weight: 347.41

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1ccccc1F)Cc1ccccc1F

Standard InChI:  InChI=1S/C19H23F2N3O/c20-16-7-3-1-5-14(16)11-19(13-23,18(25)24-10-9-22)12-15-6-2-4-8-17(15)21/h1-8H,9-13,22-23H2,(H,24,25)

Standard InChI Key:  AEJDWIKCZXWLCN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 347.41

Molecular Weight (Monoisotopic): 347.1809

AlogP: 1.77

#Rotatable Bonds: 8

Polar Surface Area: 81.14

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 2.25

CX LogD: -1.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.69

References

1. Paulsen MH, Ausbacher D, Bayer A, Engqvist M, Hansen T, Haug T, Anderssen T, Andersen JH, Sollid JUE, Strøm MB..  (2019)  Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL - CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character.,  183  [PMID:31536892] [10.1016/j.ejmech.2019.111671]

Source

Source(1):

• Scientific Literature