ID: ALA1739367

Max Phase: Preclinical

Molecular Formula: C21H23F6N3O

Molecular Weight: 447.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C21H23F6N3O/c22-20(23,24)16-5-1-14(2-6-16)11-19(13-29,18(31)30-10-9-28)12-15-3-7-17(8-4-15)21(25,26)27/h1-8H,9-13,28-29H2,(H,30,31)

Standard InChI Key:  GBYJFMCPBNXWPU-UHFFFAOYSA-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: 447.42

Molecular Weight (Monoisotopic): 447.1745

AlogP: 3.53

#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: 13.80

CX Basic pKa: 9.39

CX LogP: 3.72

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.48

References

1. Hansen T, Ausbacher D, Zachariassen ZG, Anderssen T, Havelkova M, Strøm MB..  (2012)  Anticancer activity of small amphipathic β²,²-amino acid derivatives.,  58  [PMID:23085771] [10.1016/j.ejmech.2012.09.048]

2. 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